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_Mendelev_Han_VFe__MO_249706810527_004 bcc [2.85531275719] 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 00:38:36 -996.638807 0.6921 MDMin: 1 00:38:36 -996.697432 0.5292 MDMin: 2 00:38:37 -996.796188 0.3105 MDMin: 3 00:38:37 -996.847339 0.1629 MDMin: 4 00:38:37 -996.862229 0.1106 MDMin: 5 00:38:37 -996.864785 0.1084 MDMin: 6 00:38:37 -996.867421 0.0984 MDMin: 7 00:38:37 -996.868442 0.0923 MDMin: 8 00:38:37 -996.869268 0.0786 MDMin: 9 00:38:37 -996.869946 0.0685 MDMin: 10 00:38:37 -996.870224 0.0680 MDMin: 11 00:38:37 -996.870393 0.0602 MDMin: 12 00:38:37 -996.870600 0.0606 MDMin: 13 00:38:38 -996.870762 0.0525 MDMin: 14 00:38:38 -996.870921 0.0469 MDMin: 15 00:38:38 -996.871046 0.0499 MDMin: 16 00:38:38 -996.871105 0.0467 MDMin: 17 00:38:38 -996.871156 0.0443 MDMin: 18 00:38:38 -996.871198 0.0429 MDMin: 19 00:38:38 -996.871247 0.0413 MDMin: 20 00:38:38 -996.871268 0.0401 MDMin: 21 00:38:38 -996.871290 0.0460 MDMin: 22 00:38:39 -996.871300 0.0455 MDMin: 23 00:38:39 -996.871311 0.0425 MDMin: 24 00:38:39 -996.871317 0.0423 MDMin: 25 00:38:39 -996.871331 0.0419 MDMin: 26 00:38:39 -996.871337 0.0473 MDMin: 27 00:38:39 -996.871342 0.0469 MDMin: 28 00:38:39 -996.871340 0.0498 MDMin: 29 00:38:39 -996.871341 0.0500 MDMin: 30 00:38:39 -996.871342 0.0511 MDMin: 31 00:38:39 -996.871338 0.0558 MDMin: 32 00:38:39 -996.871326 0.0669 MDMin: 33 00:38:40 -996.871308 0.0834 MDMin: 34 00:38:40 -996.871287 0.1021 MDMin: 35 00:38:40 -996.871266 0.1155 MDMin: 36 00:38:40 -996.871250 0.1177 MDMin: 37 00:38:40 -996.871246 0.1167 MDMin: 38 00:38:40 -996.871239 0.1205 MDMin: 39 00:38:40 -996.871229 0.1398 MDMin: 40 00:38:40 -996.871219 0.1600 MDMin: 41 00:38:40 -996.871212 0.1749 MDMin: 42 00:38:41 -996.871206 0.1885 MDMin: 43 00:38:41 -996.871198 0.2046 MDMin: 44 00:38:41 -996.871188 0.2195 MDMin: 45 00:38:41 -996.871179 0.2271 MDMin: 46 00:38:41 -996.871173 0.2283 MDMin: 47 00:38:41 -996.871166 0.2245 MDMin: 48 00:38:41 -996.871158 0.2119 MDMin: 49 00:38:41 -996.871149 0.1920 MDMin: 50 00:38:41 -996.871143 0.1752 MDMin: 51 00:38:41 -996.871137 0.1578 MDMin: 52 00:38:41 -996.871129 0.1348 MDMin: 53 00:38:41 -996.871121 0.1115 MDMin: 54 00:38:42 -996.871043 0.0655 MDMin: 55 00:38:42 -996.870956 0.0628 MDMin: 56 00:38:42 -996.870750 0.0562 MDMin: 57 00:38:42 -996.870430 0.0466 MDMin: 58 00:38:42 -996.870037 0.0371 MDMin: 59 00:38:42 -996.869799 0.0419 MDMin: 60 00:38:42 -996.869756 0.0430 MDMin: 61 00:38:42 -996.869606 0.0470 MDMin: 62 00:38:43 -996.869521 0.0498 MDMin: 63 00:38:43 -996.869406 0.0540 MDMin: 64 00:38:43 -996.869258 0.0603 MDMin: 65 00:38:43 -996.869122 0.0673 MDMin: 66 00:38:43 -996.869041 0.0724 MDMin: 67 00:38:43 -996.868979 0.0765 MDMin: 68 00:38:43 -996.868900 0.0822 MDMin: 69 00:38:43 -996.868811 0.0885 MDMin: 70 00:38:43 -996.868737 0.1069 MDMin: 71 00:38:44 -996.868690 0.1232 MDMin: 72 00:38:44 -996.868651 0.1397 MDMin: 73 00:38:44 -996.868606 0.1618 MDMin: 74 00:38:44 -996.868561 0.1875 MDMin: 75 00:38:44 -996.868526 0.2094 MDMin: 76 00:38:44 -996.868503 0.2236 MDMin: 77 00:38:44 -996.868484 0.2339 MDMin: 78 00:38:44 -996.868463 0.2387 MDMin: 79 00:38:44 -996.868447 0.2330 MDMin: 80 00:38:45 -996.868436 0.2207 MDMin: 81 00:38:45 -996.868430 0.2059 MDMin: 82 00:38:45 -996.868425 0.1835 MDMin: 83 00:38:45 -996.868422 0.1542 MDMin: 84 00:38:45 -996.868422 0.1321 MDMin: 85 00:38:45 -996.868423 0.1181 MDMin: 86 00:38:45 -996.868427 0.1001 MDMin: 87 00:38:45 -996.868436 0.0797 MDMin: 88 00:38:45 -996.868446 0.0661 MDMin: 89 00:38:46 -996.868452 0.0599 MDMin: 90 00:38:46 -996.868463 0.0507 MDMin: 91 00:38:46 -996.868483 0.0392 MDMin: 92 00:38:46 -996.868506 0.0306 MDMin: 93 00:38:46 -996.868516 0.0279 MDMin: 94 00:38:46 -996.868531 0.0255 MDMin: 95 00:38:46 -996.868557 0.0265 MDMin: 96 00:38:46 -996.868589 0.0274 MDMin: 97 00:38:47 -996.868605 0.0277 MDMin: 98 00:38:47 -996.868571 0.1444 MDMin: 99 00:38:47 -996.868534 0.1437 MDMin: 100 00:38:47 -996.868471 0.1386 MDMin: 101 00:38:47 -996.868402 0.1230 MDMin: 102 00:38:47 -996.868359 0.0917 MDMin: 103 00:38:47 -996.868377 0.0583 MDMin: 104 00:38:47 -996.868383 0.0553 MDMin: 105 00:38:48 -996.868416 0.0442 MDMin: 106 00:38:48 -996.868427 0.0417 MDMin: 107 00:38:48 -996.868464 0.0351 MDMin: 108 00:38:48 -996.868525 0.0275 MDMin: 109 00:38:48 -996.868577 0.0280 MDMin: 110 00:38:48 -996.868597 0.0282 MDMin: 111 00:38:48 -996.868650 0.0286 MDMin: 112 00:38:48 -996.868739 0.0292 MDMin: 113 00:38:48 -996.868855 0.0297 MDMin: 114 00:38:48 -996.868918 0.0300 MDMin: 115 00:38:49 -996.868937 0.0300 MDMin: 116 00:38:49 -996.869001 0.0302 MDMin: 117 00:38:49 -996.869075 0.0304 MDMin: 118 00:38:49 -996.869138 0.0306 MDMin: 119 00:38:49 -996.869188 0.0307 MDMin: 120 00:38:49 -996.869248 0.0309 MDMin: 121 00:38:49 -996.869324 0.0310 MDMin: 122 00:38:49 -996.869398 0.0312 MDMin: 123 00:38:49 -996.869453 0.0313 MDMin: 124 00:38:49 -996.869508 0.0315 MDMin: 125 00:38:50 -996.869577 0.0316 MDMin: 126 00:38:50 -996.869656 0.0318 MDMin: 127 00:38:50 -996.869722 0.0320 MDMin: 128 00:38:50 -996.869773 0.0322 MDMin: 129 00:38:50 -996.869834 0.0324 MDMin: 130 00:38:50 -996.869909 0.0327 MDMin: 131 00:38:50 -996.869982 0.0330 MDMin: 132 00:38:50 -996.870038 0.0333 MDMin: 133 00:38:50 -996.870091 0.0335 MDMin: 134 00:38:51 -996.870156 0.0339 MDMin: 135 00:38:51 -996.870228 0.0344 MDMin: 136 00:38:51 -996.870292 0.0349 MDMin: 137 00:38:51 -996.870342 0.0353 MDMin: 138 00:38:51 -996.870398 0.0358 MDMin: 139 00:38:51 -996.870463 0.0366 MDMin: 140 00:38:51 -996.870529 0.0374 MDMin: 141 00:38:51 -996.870583 0.0381 MDMin: 142 00:38:51 -996.870632 0.0389 MDMin: 143 00:38:51 -996.870689 0.0399 MDMin: 144 00:38:52 -996.870751 0.0412 MDMin: 145 00:38:52 -996.870809 0.0426 MDMin: 146 00:38:52 -996.870856 0.0439 MDMin: 147 00:38:52 -996.870905 0.0453 MDMin: 148 00:38:52 -996.870960 0.0473 MDMin: 149 00:38:52 -996.871017 0.0496 MDMin: 150 00:38:52 -996.871067 0.0519 MDMin: 151 00:38:52 -996.871111 0.0543 MDMin: 152 00:38:52 -996.871158 0.0573 MDMin: 153 00:38:53 -996.871210 0.0610 MDMin: 154 00:38:53 -996.871260 0.0653 MDMin: 155 00:38:53 -996.871304 0.0698 MDMin: 156 00:38:53 -996.871346 0.0748 MDMin: 157 00:38:53 -996.871391 0.0810 MDMin: 158 00:38:53 -996.871438 0.0884 MDMin: 159 00:38:53 -996.871482 0.0964 MDMin: 160 00:38:53 -996.871522 0.1047 MDMin: 161 00:38:53 -996.871562 0.1138 MDMin: 162 00:38:53 -996.871603 0.1242 MDMin: 163 00:38:54 -996.871645 0.1355 MDMin: 164 00:38:54 -996.871684 0.1465 MDMin: 165 00:38:54 -996.871721 0.1565 MDMin: 166 00:38:54 -996.871757 0.1656 MDMin: 167 00:38:54 -996.871795 0.1732 MDMin: 168 00:38:54 -996.871831 0.1778 MDMin: 169 00:38:54 -996.871865 0.1784 MDMin: 170 00:38:54 -996.871897 0.1753 MDMin: 171 00:38:54 -996.871930 0.1679 MDMin: 172 00:38:54 -996.871963 0.1565 MDMin: 173 00:38:55 -996.871995 0.1428 MDMin: 174 00:38:55 -996.872024 0.1291 MDMin: 175 00:38:55 -996.872053 0.1151 MDMin: 176 00:38:55 -996.872083 0.1008 MDMin: 177 00:38:55 -996.872112 0.0876 MDMin: 178 00:38:55 -996.872138 0.0766 MDMin: 179 00:38:55 -996.872164 0.0666 MDMin: 180 00:38:55 -996.872191 0.0571 MDMin: 181 00:38:55 -996.872218 0.0487 MDMin: 182 00:38:56 -996.872242 0.0419 MDMin: 183 00:38:56 -996.872265 0.0362 MDMin: 184 00:38:56 -996.872290 0.0308 MDMin: 185 00:38:56 -996.872314 0.0304 MDMin: 186 00:38:56 -996.872337 0.0307 MDMin: 187 00:38:56 -996.872357 0.0308 MDMin: 188 00:38:56 -996.872379 0.0309 MDMin: 189 00:38:56 -996.872402 0.0309 MDMin: 190 00:38:56 -996.872422 0.0308 MDMin: 191 00:38:57 -996.872440 0.0307 MDMin: 192 00:38:57 -996.872459 0.0306 MDMin: 193 00:38:57 -996.872481 0.0304 MDMin: 194 00:38:57 -996.872500 0.0302 MDMin: 195 00:38:57 -996.872516 0.0300 MDMin: 196 00:38:57 -996.872533 0.0298 MDMin: 197 00:38:57 -996.872552 0.0296 MDMin: 198 00:38:57 -996.872571 0.0293 MDMin: 199 00:38:57 -996.872585 0.0291 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 996.960279 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72198827377 Migration Energy: 0.550327090168 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:39:00 -1727.002104 0.6935 MDMin: 1 00:39:00 -1727.060950 0.5301 MDMin: 2 00:39:00 -1727.160030 0.3104 MDMin: 3 00:39:00 -1727.211142 0.1628 MDMin: 4 00:39:01 -1727.225891 0.1104 MDMin: 5 00:39:01 -1727.228386 0.1082 MDMin: 6 00:39:01 -1727.231114 0.0985 MDMin: 7 00:39:01 -1727.232256 0.0917 MDMin: 8 00:39:01 -1727.233123 0.0782 MDMin: 9 00:39:01 -1727.233838 0.0685 MDMin: 10 00:39:02 -1727.234193 0.0680 MDMin: 11 00:39:02 -1727.234366 0.0603 MDMin: 12 00:39:02 -1727.234641 0.0542 MDMin: 13 00:39:02 -1727.234927 0.0565 MDMin: 14 00:39:02 -1727.235060 0.0459 MDMin: 15 00:39:02 -1727.235149 0.0435 MDMin: 16 00:39:02 -1727.235289 0.0488 MDMin: 17 00:39:03 -1727.235356 0.0463 MDMin: 18 00:39:03 -1727.235429 0.0452 MDMin: 19 00:39:03 -1727.235515 0.0435 MDMin: 20 00:39:03 -1727.235555 0.0483 MDMin: 21 00:39:03 -1727.235575 0.0403 MDMin: 22 00:39:03 -1727.235601 0.0498 MDMin: 23 00:39:03 -1727.235613 0.0400 MDMin: 24 00:39:04 -1727.235633 0.0393 MDMin: 25 00:39:04 -1727.235659 0.0508 MDMin: 26 00:39:04 -1727.235668 0.0404 MDMin: 27 00:39:04 -1727.235677 0.0503 MDMin: 28 00:39:04 -1727.235682 0.0430 MDMin: 29 00:39:04 -1727.235688 0.0433 MDMin: 30 00:39:05 -1727.235700 0.0446 MDMin: 31 00:39:05 -1727.235711 0.0497 MDMin: 32 00:39:05 -1727.235714 0.0610 MDMin: 33 00:39:05 -1727.235709 0.0785 MDMin: 34 00:39:05 -1727.235696 0.0988 MDMin: 35 00:39:05 -1727.235680 0.1141 MDMin: 36 00:39:05 -1727.235668 0.1170 MDMin: 37 00:39:06 -1727.235665 0.1165 MDMin: 38 00:39:06 -1727.235657 0.1131 MDMin: 39 00:39:06 -1727.235648 0.1253 MDMin: 40 00:39:06 -1727.235639 0.1438 MDMin: 41 00:39:06 -1727.235634 0.1571 MDMin: 42 00:39:06 -1727.235627 0.1716 MDMin: 43 00:39:06 -1727.235619 0.1895 MDMin: 44 00:39:07 -1727.235610 0.2067 MDMin: 45 00:39:07 -1727.235603 0.2178 MDMin: 46 00:39:07 -1727.235597 0.2238 MDMin: 47 00:39:07 -1727.235590 0.2256 MDMin: 48 00:39:07 -1727.235581 0.2195 MDMin: 49 00:39:07 -1727.235573 0.2058 MDMin: 50 00:39:07 -1727.235567 0.1917 MDMin: 51 00:39:08 -1727.235561 0.1743 MDMin: 52 00:39:08 -1727.235553 0.1499 MDMin: 53 00:39:08 -1727.235545 0.1263 MDMin: 54 00:39:08 -1727.235532 0.0632 MDMin: 55 00:39:08 -1727.235445 0.0604 MDMin: 56 00:39:08 -1727.235246 0.0538 MDMin: 57 00:39:08 -1727.234936 0.0444 MDMin: 58 00:39:09 -1727.234538 0.0369 MDMin: 59 00:39:09 -1727.234178 0.0449 MDMin: 60 00:39:09 -1727.234104 0.0474 MDMin: 61 00:39:09 -1727.233995 0.0514 MDMin: 62 00:39:09 -1727.233836 0.0581 MDMin: 63 00:39:09 -1727.233657 0.0671 MDMin: 64 00:39:09 -1727.233524 0.0749 MDMin: 65 00:39:10 -1727.233466 0.0787 MDMin: 66 00:39:10 -1727.233401 0.0828 MDMin: 67 00:39:10 -1727.233317 0.0877 MDMin: 68 00:39:10 -1727.233229 0.1058 MDMin: 69 00:39:10 -1727.233165 0.1269 MDMin: 70 00:39:10 -1727.233129 0.1423 MDMin: 71 00:39:11 -1727.233092 0.1603 MDMin: 72 00:39:11 -1727.233050 0.1838 MDMin: 73 00:39:11 -1727.233010 0.2078 MDMin: 74 00:39:11 -1727.232983 0.2238 MDMin: 75 00:39:11 -1727.232966 0.2313 MDMin: 76 00:39:11 -1727.232950 0.2337 MDMin: 77 00:39:11 -1727.232934 0.2261 MDMin: 78 00:39:12 -1727.232923 0.2074 MDMin: 79 00:39:12 -1727.232917 0.1895 MDMin: 80 00:39:12 -1727.232913 0.1708 MDMin: 81 00:39:12 -1727.232911 0.1445 MDMin: 82 00:39:12 -1727.232912 0.1165 MDMin: 83 00:39:12 -1727.232915 0.1001 MDMin: 84 00:39:12 -1727.232918 0.0895 MDMin: 85 00:39:13 -1727.232925 0.0745 MDMin: 86 00:39:13 -1727.232938 0.0573 MDMin: 87 00:39:13 -1727.232950 0.0466 MDMin: 88 00:39:13 -1727.232957 0.0427 MDMin: 89 00:39:13 -1727.232971 0.0357 MDMin: 90 00:39:13 -1727.232995 0.0266 MDMin: 91 00:39:13 -1727.233029 0.0267 MDMin: 92 00:39:14 -1727.233045 0.0272 MDMin: 93 00:39:14 -1727.233051 0.0274 MDMin: 94 00:39:14 -1727.233069 0.0279 MDMin: 95 00:39:14 -1727.232984 0.1366 MDMin: 96 00:39:14 -1727.232953 0.1373 MDMin: 97 00:39:14 -1727.232903 0.1359 MDMin: 98 00:39:15 -1727.232852 0.1275 MDMin: 99 00:39:15 -1727.232827 0.1070 MDMin: 100 00:39:15 -1727.232828 0.0981 MDMin: 101 00:39:15 -1727.232829 0.0953 MDMin: 102 00:39:15 -1727.232839 0.0847 MDMin: 103 00:39:15 -1727.232856 0.0748 MDMin: 104 00:39:15 -1727.232873 0.0674 MDMin: 105 00:39:16 -1727.232896 0.0599 MDMin: 106 00:39:16 -1727.232929 0.0516 MDMin: 107 00:39:16 -1727.232967 0.0442 MDMin: 108 00:39:16 -1727.232999 0.0394 MDMin: 109 00:39:16 -1727.233035 0.0349 MDMin: 110 00:39:16 -1727.233084 0.0297 MDMin: 111 00:39:17 -1727.233141 0.0282 MDMin: 112 00:39:17 -1727.233186 0.0285 MDMin: 113 00:39:17 -1727.233228 0.0289 MDMin: 114 00:39:17 -1727.233286 0.0293 MDMin: 115 00:39:17 -1727.233356 0.0297 MDMin: 116 00:39:17 -1727.233417 0.0300 MDMin: 117 00:39:17 -1727.233463 0.0303 MDMin: 118 00:39:18 -1727.233521 0.0305 MDMin: 119 00:39:18 -1727.233598 0.0309 MDMin: 120 00:39:18 -1727.233672 0.0312 MDMin: 121 00:39:18 -1727.233724 0.0314 MDMin: 122 00:39:18 -1727.233779 0.0316 MDMin: 123 00:39:18 -1727.233851 0.0319 MDMin: 124 00:39:19 -1727.233932 0.0322 MDMin: 125 00:39:19 -1727.233997 0.0324 MDMin: 126 00:39:19 -1727.234048 0.0326 MDMin: 127 00:39:19 -1727.234112 0.0329 MDMin: 128 00:39:19 -1727.234192 0.0332 MDMin: 129 00:39:19 -1727.234267 0.0336 MDMin: 130 00:39:20 -1727.234321 0.0339 MDMin: 131 00:39:20 -1727.234377 0.0341 MDMin: 132 00:39:20 -1727.234448 0.0345 MDMin: 133 00:39:20 -1727.234525 0.0350 MDMin: 134 00:39:20 -1727.234588 0.0355 MDMin: 135 00:39:20 -1727.234639 0.0358 MDMin: 136 00:39:20 -1727.234699 0.0363 MDMin: 137 00:39:21 -1727.234772 0.0370 MDMin: 138 00:39:21 -1727.234841 0.0377 MDMin: 139 00:39:21 -1727.234894 0.0383 MDMin: 140 00:39:21 -1727.234946 0.0389 MDMin: 141 00:39:21 -1727.235009 0.0398 MDMin: 142 00:39:21 -1727.235077 0.0409 MDMin: 143 00:39:22 -1727.235135 0.0419 MDMin: 144 00:39:22 -1727.235183 0.0428 MDMin: 145 00:39:22 -1727.235237 0.0440 MDMin: 146 00:39:22 -1727.235300 0.0456 MDMin: 147 00:39:22 -1727.235360 0.0473 MDMin: 148 00:39:22 -1727.235409 0.0489 MDMin: 149 00:39:23 -1727.235456 0.0506 MDMin: 150 00:39:23 -1727.235510 0.0529 MDMin: 151 00:39:23 -1727.235568 0.0556 MDMin: 152 00:39:23 -1727.235620 0.0585 MDMin: 153 00:39:23 -1727.235664 0.0614 MDMin: 154 00:39:23 -1727.235710 0.0649 MDMin: 155 00:39:23 -1727.235762 0.0693 MDMin: 156 00:39:24 -1727.235813 0.0745 MDMin: 157 00:39:24 -1727.235858 0.0799 MDMin: 158 00:39:24 -1727.235900 0.0856 MDMin: 159 00:39:24 -1727.235945 0.0925 MDMin: 160 00:39:24 -1727.235992 0.1007 MDMin: 161 00:39:24 -1727.236037 0.1095 MDMin: 162 00:39:25 -1727.236078 0.1182 MDMin: 163 00:39:25 -1727.236117 0.1273 MDMin: 164 00:39:25 -1727.236159 0.1373 MDMin: 165 00:39:25 -1727.236201 0.1474 MDMin: 166 00:39:25 -1727.236240 0.1564 MDMin: 167 00:39:25 -1727.236277 0.1636 MDMin: 168 00:39:25 -1727.236313 0.1690 MDMin: 169 00:39:26 -1727.236351 0.1718 MDMin: 170 00:39:26 -1727.236388 0.1712 MDMin: 171 00:39:26 -1727.236422 0.1671 MDMin: 172 00:39:26 -1727.236454 0.1600 MDMin: 173 00:39:26 -1727.236487 0.1495 MDMin: 174 00:39:26 -1727.236521 0.1366 MDMin: 175 00:39:26 -1727.236553 0.1238 MDMin: 176 00:39:27 -1727.236582 0.1117 MDMin: 177 00:39:27 -1727.236611 0.0994 MDMin: 178 00:39:27 -1727.236642 0.0873 MDMin: 179 00:39:27 -1727.236672 0.0765 MDMin: 180 00:39:27 -1727.236698 0.0675 MDMin: 181 00:39:27 -1727.236725 0.0593 MDMin: 182 00:39:27 -1727.236753 0.0512 MDMin: 183 00:39:28 -1727.236780 0.0442 MDMin: 184 00:39:28 -1727.236804 0.0386 MDMin: 185 00:39:28 -1727.236828 0.0338 MDMin: 186 00:39:28 -1727.236853 0.0297 MDMin: 187 00:39:28 -1727.236879 0.0300 MDMin: 188 00:39:28 -1727.236901 0.0302 MDMin: 189 00:39:28 -1727.236922 0.0304 MDMin: 190 00:39:29 -1727.236945 0.0304 MDMin: 191 00:39:29 -1727.236968 0.0305 MDMin: 192 00:39:29 -1727.236989 0.0304 MDMin: 193 00:39:29 -1727.237007 0.0304 MDMin: 194 00:39:29 -1727.237027 0.0303 MDMin: 195 00:39:29 -1727.237049 0.0301 MDMin: 196 00:39:29 -1727.237069 0.0300 MDMin: 197 00:39:30 -1727.237085 0.0298 MDMin: 198 00:39:30 -1727.237102 0.0296 MDMin: 199 00:39:30 -1727.237123 0.0294 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1727.324114 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72158774306 Migration Energy: 0.549672525018 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 00:39:33 -2746.299802 0.6935 MDMin: 1 00:39:33 -2746.358673 0.5301 MDMin: 2 00:39:34 -2746.457798 0.3105 MDMin: 3 00:39:34 -2746.508995 0.1629 MDMin: 4 00:39:34 -2746.523764 0.1105 MDMin: 5 00:39:34 -2746.526262 0.1083 MDMin: 6 00:39:34 -2746.528996 0.0985 MDMin: 7 00:39:35 -2746.530142 0.0918 MDMin: 8 00:39:35 -2746.531035 0.0782 MDMin: 9 00:39:35 -2746.531779 0.0683 MDMin: 10 00:39:35 -2746.532143 0.0679 MDMin: 11 00:39:36 -2746.532338 0.0601 MDMin: 12 00:39:36 -2746.532631 0.0541 MDMin: 13 00:39:36 -2746.532931 0.0564 MDMin: 14 00:39:36 -2746.533096 0.0459 MDMin: 15 00:39:36 -2746.533197 0.0439 MDMin: 16 00:39:37 -2746.533344 0.0487 MDMin: 17 00:39:37 -2746.533440 0.0469 MDMin: 18 00:39:37 -2746.533529 0.0458 MDMin: 19 00:39:37 -2746.533621 0.0434 MDMin: 20 00:39:38 -2746.533675 0.0399 MDMin: 21 00:39:38 -2746.533738 0.0502 MDMin: 22 00:39:38 -2746.533766 0.0495 MDMin: 23 00:39:38 -2746.533796 0.0426 MDMin: 24 00:39:39 -2746.533815 0.0418 MDMin: 25 00:39:39 -2746.533850 0.0408 MDMin: 26 00:39:39 -2746.533890 0.0434 MDMin: 27 00:39:39 -2746.533921 0.0528 MDMin: 28 00:39:39 -2746.533937 0.0697 MDMin: 29 00:39:40 -2746.533935 0.0600 MDMin: 30 00:39:40 -2746.533936 0.0573 MDMin: 31 00:39:40 -2746.533935 0.0506 MDMin: 32 00:39:40 -2746.533926 0.0383 MDMin: 33 00:39:41 -2746.533914 0.0413 MDMin: 34 00:39:41 -2746.533911 0.0429 MDMin: 35 00:39:41 -2746.533903 0.0465 MDMin: 36 00:39:41 -2746.533890 0.0626 MDMin: 37 00:39:42 -2746.533889 0.0628 MDMin: 38 00:39:42 -2746.533883 0.0632 MDMin: 39 00:39:42 -2746.533868 0.0666 MDMin: 40 00:39:42 -2746.533845 0.0749 MDMin: 41 00:39:43 -2746.533833 0.0803 MDMin: 42 00:39:43 -2746.533827 0.0830 MDMin: 43 00:39:43 -2746.533813 0.0874 MDMin: 44 00:39:43 -2746.533794 0.0906 MDMin: 45 00:39:44 -2746.533769 0.0891 MDMin: 46 00:39:44 -2746.533749 0.1014 MDMin: 47 00:39:44 -2746.533741 0.1101 MDMin: 48 00:39:44 -2746.533730 0.1220 MDMin: 49 00:39:44 -2746.533715 0.1405 MDMin: 50 00:39:45 -2746.533696 0.1634 MDMin: 51 00:39:45 -2746.533680 0.1824 MDMin: 52 00:39:45 -2746.533670 0.1927 MDMin: 53 00:39:45 -2746.533660 0.2020 MDMin: 54 00:39:46 -2746.533646 0.2089 MDMin: 55 00:39:46 -2746.533630 0.2071 MDMin: 56 00:39:46 -2746.533618 0.1983 MDMin: 57 00:39:46 -2746.533610 0.1893 MDMin: 58 00:39:47 -2746.533599 0.1726 MDMin: 59 00:39:47 -2746.533584 0.1455 MDMin: 60 00:39:47 -2746.533571 0.1232 MDMin: 61 00:39:47 -2746.533564 0.1134 MDMin: 62 00:39:47 -2746.533554 0.0977 MDMin: 63 00:39:48 -2746.533365 0.0433 MDMin: 64 00:39:48 -2746.533210 0.0398 MDMin: 65 00:39:48 -2746.533017 0.0359 MDMin: 66 00:39:48 -2746.532835 0.0352 MDMin: 67 00:39:49 -2746.532707 0.0362 MDMin: 68 00:39:49 -2746.532580 0.0376 MDMin: 69 00:39:49 -2746.532424 0.0401 MDMin: 70 00:39:49 -2746.532266 0.0435 MDMin: 71 00:39:50 -2746.532152 0.0467 MDMin: 72 00:39:50 -2746.532060 0.0498 MDMin: 73 00:39:50 -2746.531952 0.0539 MDMin: 74 00:39:50 -2746.531834 0.0590 MDMin: 75 00:39:51 -2746.531737 0.0637 MDMin: 76 00:39:51 -2746.531669 0.0672 MDMin: 77 00:39:51 -2746.531603 0.0706 MDMin: 78 00:39:51 -2746.531531 0.0740 MDMin: 79 00:39:51 -2746.531463 0.0766 MDMin: 80 00:39:52 -2746.531413 0.0872 MDMin: 81 00:39:52 -2746.531374 0.0989 MDMin: 82 00:39:52 -2746.531336 0.1132 MDMin: 83 00:39:52 -2746.531299 0.1311 MDMin: 84 00:39:53 -2746.531268 0.1500 MDMin: 85 00:39:53 -2746.531247 0.1668 MDMin: 86 00:39:53 -2746.531231 0.1825 MDMin: 87 00:39:53 -2746.531217 0.1985 MDMin: 88 00:39:54 -2746.531207 0.2120 MDMin: 89 00:39:54 -2746.531201 0.2193 MDMin: 90 00:39:54 -2746.531199 0.2201 MDMin: 91 00:39:54 -2746.531199 0.2149 MDMin: 92 00:39:55 -2746.531203 0.2021 MDMin: 93 00:39:55 -2746.531210 0.1834 MDMin: 94 00:39:55 -2746.531218 0.1648 MDMin: 95 00:39:55 -2746.531227 0.1460 MDMin: 96 00:39:56 -2746.531240 0.1251 MDMin: 97 00:39:56 -2746.531256 0.1053 MDMin: 98 00:39:56 -2746.531271 0.0913 MDMin: 99 00:39:56 -2746.531286 0.0796 MDMin: 100 00:39:57 -2746.531306 0.0670 MDMin: 101 00:39:57 -2746.531330 0.0553 MDMin: 102 00:39:57 -2746.531351 0.0474 MDMin: 103 00:39:57 -2746.531369 0.0416 MDMin: 104 00:39:58 -2746.531393 0.0351 MDMin: 105 00:39:58 -2746.531424 0.0287 MDMin: 106 00:39:58 -2746.531450 0.0255 MDMin: 107 00:39:58 -2746.531470 0.0260 MDMin: 108 00:39:59 -2746.531430 0.1452 MDMin: 109 00:39:59 -2746.531382 0.1424 MDMin: 110 00:39:59 -2746.531301 0.1338 MDMin: 111 00:39:59 -2746.531209 0.1151 MDMin: 112 00:40:00 -2746.531142 0.0880 MDMin: 113 00:40:00 -2746.531131 0.0802 MDMin: 114 00:40:00 -2746.531128 0.0775 MDMin: 115 00:40:00 -2746.531123 0.0679 MDMin: 116 00:40:01 -2746.531128 0.0574 MDMin: 117 00:40:01 -2746.531138 0.0501 MDMin: 118 00:40:01 -2746.531149 0.0453 MDMin: 119 00:40:01 -2746.531169 0.0390 MDMin: 120 00:40:02 -2746.531205 0.0317 MDMin: 121 00:40:02 -2746.531241 0.0270 MDMin: 122 00:40:02 -2746.531264 0.0273 MDMin: 123 00:40:02 -2746.531301 0.0276 MDMin: 124 00:40:03 -2746.531362 0.0281 MDMin: 125 00:40:03 -2746.531428 0.0285 MDMin: 126 00:40:03 -2746.531464 0.0287 MDMin: 127 00:40:03 -2746.531504 0.0288 MDMin: 128 00:40:04 -2746.531566 0.0291 MDMin: 129 00:40:04 -2746.531648 0.0294 MDMin: 130 00:40:04 -2746.531713 0.0295 MDMin: 131 00:40:04 -2746.531750 0.0296 MDMin: 132 00:40:04 -2746.531810 0.0298 MDMin: 133 00:40:05 -2746.531898 0.0300 MDMin: 134 00:40:05 -2746.531991 0.0303 MDMin: 135 00:40:05 -2746.532043 0.0304 MDMin: 136 00:40:05 -2746.532085 0.0305 MDMin: 137 00:40:06 -2746.532155 0.0307 MDMin: 138 00:40:06 -2746.532252 0.0309 MDMin: 139 00:40:06 -2746.532341 0.0312 MDMin: 140 00:40:06 -2746.532385 0.0313 MDMin: 141 00:40:06 -2746.532437 0.0315 MDMin: 142 00:40:07 -2746.532514 0.0318 MDMin: 143 00:40:07 -2746.532605 0.0322 MDMin: 144 00:40:07 -2746.532671 0.0325 MDMin: 145 00:40:07 -2746.532712 0.0327 MDMin: 146 00:40:08 -2746.532773 0.0330 MDMin: 147 00:40:08 -2746.532858 0.0335 MDMin: 148 00:40:08 -2746.532943 0.0341 MDMin: 149 00:40:08 -2746.532993 0.0345 MDMin: 150 00:40:08 -2746.533036 0.0349 MDMin: 151 00:40:09 -2746.533100 0.0355 MDMin: 152 00:40:09 -2746.533181 0.0364 MDMin: 153 00:40:09 -2746.533252 0.0373 MDMin: 154 00:40:09 -2746.533294 0.0380 MDMin: 155 00:40:09 -2746.533341 0.0387 MDMin: 156 00:40:10 -2746.533406 0.0399 MDMin: 157 00:40:10 -2746.533478 0.0414 MDMin: 158 00:40:10 -2746.533533 0.0427 MDMin: 159 00:40:10 -2746.533572 0.0438 MDMin: 160 00:40:11 -2746.533622 0.0453 MDMin: 161 00:40:11 -2746.533685 0.0475 MDMin: 162 00:40:11 -2746.533747 0.0500 MDMin: 163 00:40:11 -2746.533791 0.0522 MDMin: 164 00:40:11 -2746.533830 0.0543 MDMin: 165 00:40:12 -2746.533880 0.0574 MDMin: 166 00:40:12 -2746.533938 0.0616 MDMin: 167 00:40:12 -2746.533990 0.0662 MDMin: 168 00:40:12 -2746.534028 0.0702 MDMin: 169 00:40:12 -2746.534068 0.0748 MDMin: 170 00:40:13 -2746.534115 0.0811 MDMin: 171 00:40:13 -2746.534166 0.0886 MDMin: 172 00:40:13 -2746.534209 0.0960 MDMin: 173 00:40:13 -2746.534245 0.1028 MDMin: 174 00:40:14 -2746.534284 0.1107 MDMin: 175 00:40:14 -2746.534327 0.1201 MDMin: 176 00:40:14 -2746.534371 0.1299 MDMin: 177 00:40:14 -2746.534408 0.1381 MDMin: 178 00:40:14 -2746.534441 0.1451 MDMin: 179 00:40:15 -2746.534478 0.1516 MDMin: 180 00:40:15 -2746.534517 0.1565 MDMin: 181 00:40:15 -2746.534554 0.1584 MDMin: 182 00:40:15 -2746.534585 0.1575 MDMin: 183 00:40:15 -2746.534616 0.1539 MDMin: 184 00:40:16 -2746.534650 0.1468 MDMin: 185 00:40:16 -2746.534684 0.1366 MDMin: 186 00:40:16 -2746.534714 0.1262 MDMin: 187 00:40:16 -2746.534741 0.1162 MDMin: 188 00:40:17 -2746.534771 0.1050 MDMin: 189 00:40:17 -2746.534803 0.0929 MDMin: 190 00:40:17 -2746.534831 0.0825 MDMin: 191 00:40:17 -2746.534856 0.0742 MDMin: 192 00:40:17 -2746.534881 0.0659 MDMin: 193 00:40:18 -2746.534910 0.0573 MDMin: 194 00:40:18 -2746.534937 0.0497 MDMin: 195 00:40:18 -2746.534960 0.0442 MDMin: 196 00:40:18 -2746.534982 0.0392 MDMin: 197 00:40:18 -2746.535007 0.0339 MDMin: 198 00:40:19 -2746.535033 0.0291 MDMin: 199 00:40:19 -2746.535055 0.0288 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2746.622125 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72140984603 Migration Energy: 0.549345382613 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5503270901675705, 1.7219882737726948] [6, 0.5496725250177406, 1.7215877430573983] [7, 0.5493453826125005, 1.721409846026745] [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: [0.5503270901675705, 0.5496725250177406] Fitting Results: (array([0.5487734 , 0.19421164]), 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: [0.5496725250177406, 0.5493453826125005] Fitting Results: (array([0.54878898, 0.19084509]), 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: [0.5503270901675705, 0.5496725250177406, 0.5493453826125005] Fitting Results: (array([0.54878038, 0.19323445]), array([9.42206611e-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: [1.7219882737726948, 1.7215877430573983] Fitting Results: (array([1.72103756, 0.11883878]), 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: [1.7215877430573983, 1.721409846026745] Fitting Results: (array([1.72110728, 0.1037798 ]), 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: [1.7219882737726948, 1.7215877430573983, 1.721409846026745] Fitting Results: (array([1.72106882, 0.1144677 ]), array([1.88524497e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5487889829311473, 1.5189843634565807e-05] Vacancy Formation Energy: [1.7211072809982328, 3.946956199847296e-05] FIRE Uncertainty: 8.8555077582e-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" 0.5487889829311473 "source-unit" "eV" "source-std-uncert-value" 1.5189843634565807e-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" 2.85531275719 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531275719 "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" 1.7211072809982328 "source-unit" "eV" "source-std-uncert-value" 3.946956199847296e-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" 2.85531275719 "source-unit" "angstrom" } "host-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "host-c" { "source-value" 2.85531275719 "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" -8.025964612466623 "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" 2.85531275719 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85531275719 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85531275719 "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" ] } } ]