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_Ackland_Mendelev_FeP__MO_884343146310_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 18:15:42 -996.638807 0.6921 MDMin: 1 18:15:43 -996.697432 0.5292 MDMin: 2 18:15:43 -996.796188 0.3105 MDMin: 3 18:15:43 -996.847339 0.1629 MDMin: 4 18:15:43 -996.862229 0.1106 MDMin: 5 18:15:44 -996.864785 0.1084 MDMin: 6 18:15:44 -996.867421 0.0984 MDMin: 7 18:15:44 -996.868442 0.0923 MDMin: 8 18:15:44 -996.869268 0.0786 MDMin: 9 18:15:44 -996.869946 0.0685 MDMin: 10 18:15:45 -996.870224 0.0680 MDMin: 11 18:15:45 -996.870393 0.0602 MDMin: 12 18:15:45 -996.870600 0.0606 MDMin: 13 18:15:45 -996.870762 0.0525 MDMin: 14 18:15:45 -996.870921 0.0469 MDMin: 15 18:15:45 -996.871046 0.0499 MDMin: 16 18:15:46 -996.871105 0.0467 MDMin: 17 18:15:46 -996.871156 0.0443 MDMin: 18 18:15:46 -996.871198 0.0429 MDMin: 19 18:15:46 -996.871247 0.0413 MDMin: 20 18:15:46 -996.871268 0.0401 MDMin: 21 18:15:47 -996.871290 0.0460 MDMin: 22 18:15:47 -996.871300 0.0455 MDMin: 23 18:15:47 -996.871311 0.0425 MDMin: 24 18:15:47 -996.871317 0.0423 MDMin: 25 18:15:48 -996.871331 0.0419 MDMin: 26 18:15:48 -996.871337 0.0473 MDMin: 27 18:15:48 -996.871342 0.0469 MDMin: 28 18:15:48 -996.871340 0.0498 MDMin: 29 18:15:48 -996.871341 0.0500 MDMin: 30 18:15:49 -996.871342 0.0511 MDMin: 31 18:15:49 -996.871338 0.0558 MDMin: 32 18:15:49 -996.871326 0.0669 MDMin: 33 18:15:49 -996.871308 0.0834 MDMin: 34 18:15:50 -996.871287 0.1021 MDMin: 35 18:15:50 -996.871266 0.1155 MDMin: 36 18:15:50 -996.871250 0.1177 MDMin: 37 18:15:50 -996.871246 0.1167 MDMin: 38 18:15:50 -996.871239 0.1205 MDMin: 39 18:15:51 -996.871229 0.1398 MDMin: 40 18:15:51 -996.871219 0.1600 MDMin: 41 18:15:51 -996.871212 0.1749 MDMin: 42 18:15:51 -996.871206 0.1885 MDMin: 43 18:15:52 -996.871198 0.2046 MDMin: 44 18:15:52 -996.871188 0.2195 MDMin: 45 18:15:52 -996.871179 0.2271 MDMin: 46 18:15:52 -996.871173 0.2283 MDMin: 47 18:15:52 -996.871166 0.2245 MDMin: 48 18:15:53 -996.871158 0.2119 MDMin: 49 18:15:53 -996.871149 0.1920 MDMin: 50 18:15:53 -996.871143 0.1752 MDMin: 51 18:15:53 -996.871137 0.1578 MDMin: 52 18:15:54 -996.871129 0.1348 MDMin: 53 18:15:54 -996.871121 0.1115 MDMin: 54 18:15:54 -996.871043 0.0655 MDMin: 55 18:15:55 -996.870956 0.0628 MDMin: 56 18:15:55 -996.870750 0.0562 MDMin: 57 18:15:55 -996.870430 0.0466 MDMin: 58 18:15:56 -996.870037 0.0371 MDMin: 59 18:15:56 -996.869799 0.0419 MDMin: 60 18:15:56 -996.869756 0.0430 MDMin: 61 18:15:57 -996.869606 0.0470 MDMin: 62 18:15:57 -996.869521 0.0498 MDMin: 63 18:15:57 -996.869406 0.0540 MDMin: 64 18:15:57 -996.869258 0.0603 MDMin: 65 18:15:57 -996.869122 0.0673 MDMin: 66 18:15:58 -996.869041 0.0724 MDMin: 67 18:15:58 -996.868979 0.0765 MDMin: 68 18:15:58 -996.868900 0.0822 MDMin: 69 18:15:58 -996.868811 0.0885 MDMin: 70 18:15:59 -996.868737 0.1069 MDMin: 71 18:15:59 -996.868690 0.1232 MDMin: 72 18:15:59 -996.868651 0.1397 MDMin: 73 18:15:59 -996.868606 0.1618 MDMin: 74 18:16:00 -996.868561 0.1875 MDMin: 75 18:16:00 -996.868526 0.2094 MDMin: 76 18:16:00 -996.868503 0.2236 MDMin: 77 18:16:00 -996.868484 0.2339 MDMin: 78 18:16:01 -996.868463 0.2387 MDMin: 79 18:16:01 -996.868447 0.2330 MDMin: 80 18:16:01 -996.868436 0.2207 MDMin: 81 18:16:01 -996.868430 0.2059 MDMin: 82 18:16:02 -996.868425 0.1835 MDMin: 83 18:16:02 -996.868422 0.1542 MDMin: 84 18:16:02 -996.868422 0.1321 MDMin: 85 18:16:02 -996.868423 0.1181 MDMin: 86 18:16:03 -996.868427 0.1001 MDMin: 87 18:16:03 -996.868436 0.0797 MDMin: 88 18:16:03 -996.868446 0.0661 MDMin: 89 18:16:04 -996.868452 0.0599 MDMin: 90 18:16:04 -996.868463 0.0507 MDMin: 91 18:16:04 -996.868483 0.0392 MDMin: 92 18:16:05 -996.868506 0.0306 MDMin: 93 18:16:05 -996.868516 0.0279 MDMin: 94 18:16:05 -996.868531 0.0255 MDMin: 95 18:16:05 -996.868557 0.0265 MDMin: 96 18:16:06 -996.868589 0.0274 MDMin: 97 18:16:06 -996.868605 0.0277 MDMin: 98 18:16:06 -996.868571 0.1444 MDMin: 99 18:16:06 -996.868534 0.1437 MDMin: 100 18:16:06 -996.868471 0.1386 MDMin: 101 18:16:07 -996.868402 0.1230 MDMin: 102 18:16:07 -996.868359 0.0917 MDMin: 103 18:16:07 -996.868377 0.0583 MDMin: 104 18:16:07 -996.868383 0.0553 MDMin: 105 18:16:07 -996.868416 0.0442 MDMin: 106 18:16:08 -996.868427 0.0417 MDMin: 107 18:16:08 -996.868464 0.0351 MDMin: 108 18:16:08 -996.868525 0.0275 MDMin: 109 18:16:08 -996.868577 0.0280 MDMin: 110 18:16:08 -996.868597 0.0282 MDMin: 111 18:16:09 -996.868650 0.0286 MDMin: 112 18:16:09 -996.868739 0.0292 MDMin: 113 18:16:09 -996.868855 0.0297 MDMin: 114 18:16:09 -996.868918 0.0300 MDMin: 115 18:16:09 -996.868937 0.0300 MDMin: 116 18:16:10 -996.869001 0.0302 MDMin: 117 18:16:10 -996.869075 0.0304 MDMin: 118 18:16:10 -996.869138 0.0306 MDMin: 119 18:16:10 -996.869188 0.0307 MDMin: 120 18:16:10 -996.869248 0.0309 MDMin: 121 18:16:11 -996.869324 0.0310 MDMin: 122 18:16:11 -996.869398 0.0312 MDMin: 123 18:16:11 -996.869453 0.0313 MDMin: 124 18:16:11 -996.869508 0.0315 MDMin: 125 18:16:11 -996.869577 0.0316 MDMin: 126 18:16:12 -996.869656 0.0318 MDMin: 127 18:16:12 -996.869722 0.0320 MDMin: 128 18:16:12 -996.869773 0.0322 MDMin: 129 18:16:12 -996.869834 0.0324 MDMin: 130 18:16:12 -996.869909 0.0327 MDMin: 131 18:16:12 -996.869982 0.0330 MDMin: 132 18:16:12 -996.870038 0.0333 MDMin: 133 18:16:13 -996.870091 0.0335 MDMin: 134 18:16:13 -996.870156 0.0339 MDMin: 135 18:16:13 -996.870228 0.0344 MDMin: 136 18:16:13 -996.870292 0.0349 MDMin: 137 18:16:13 -996.870342 0.0353 MDMin: 138 18:16:13 -996.870398 0.0358 MDMin: 139 18:16:14 -996.870463 0.0366 MDMin: 140 18:16:14 -996.870529 0.0374 MDMin: 141 18:16:14 -996.870583 0.0381 MDMin: 142 18:16:14 -996.870632 0.0389 MDMin: 143 18:16:14 -996.870689 0.0399 MDMin: 144 18:16:14 -996.870751 0.0412 MDMin: 145 18:16:15 -996.870809 0.0426 MDMin: 146 18:16:15 -996.870856 0.0439 MDMin: 147 18:16:15 -996.870905 0.0453 MDMin: 148 18:16:15 -996.870960 0.0473 MDMin: 149 18:16:15 -996.871017 0.0496 MDMin: 150 18:16:15 -996.871067 0.0519 MDMin: 151 18:16:15 -996.871111 0.0543 MDMin: 152 18:16:15 -996.871158 0.0573 MDMin: 153 18:16:16 -996.871210 0.0610 MDMin: 154 18:16:16 -996.871260 0.0653 MDMin: 155 18:16:16 -996.871304 0.0698 MDMin: 156 18:16:16 -996.871346 0.0748 MDMin: 157 18:16:16 -996.871391 0.0810 MDMin: 158 18:16:16 -996.871438 0.0884 MDMin: 159 18:16:16 -996.871482 0.0964 MDMin: 160 18:16:16 -996.871522 0.1047 MDMin: 161 18:16:17 -996.871562 0.1138 MDMin: 162 18:16:17 -996.871603 0.1242 MDMin: 163 18:16:17 -996.871645 0.1355 MDMin: 164 18:16:17 -996.871684 0.1465 MDMin: 165 18:16:17 -996.871721 0.1565 MDMin: 166 18:16:18 -996.871757 0.1656 MDMin: 167 18:16:18 -996.871795 0.1732 MDMin: 168 18:16:18 -996.871831 0.1778 MDMin: 169 18:16:18 -996.871865 0.1784 MDMin: 170 18:16:18 -996.871897 0.1753 MDMin: 171 18:16:19 -996.871930 0.1679 MDMin: 172 18:16:19 -996.871963 0.1565 MDMin: 173 18:16:19 -996.871995 0.1428 MDMin: 174 18:16:19 -996.872024 0.1291 MDMin: 175 18:16:19 -996.872053 0.1151 MDMin: 176 18:16:20 -996.872083 0.1008 MDMin: 177 18:16:20 -996.872112 0.0876 MDMin: 178 18:16:20 -996.872138 0.0766 MDMin: 179 18:16:20 -996.872164 0.0666 MDMin: 180 18:16:20 -996.872191 0.0571 MDMin: 181 18:16:20 -996.872218 0.0487 MDMin: 182 18:16:20 -996.872242 0.0419 MDMin: 183 18:16:20 -996.872265 0.0362 MDMin: 184 18:16:21 -996.872290 0.0308 MDMin: 185 18:16:21 -996.872314 0.0304 MDMin: 186 18:16:21 -996.872337 0.0307 MDMin: 187 18:16:21 -996.872357 0.0308 MDMin: 188 18:16:21 -996.872379 0.0309 MDMin: 189 18:16:21 -996.872402 0.0309 MDMin: 190 18:16:22 -996.872422 0.0308 MDMin: 191 18:16:22 -996.872440 0.0307 MDMin: 192 18:16:22 -996.872459 0.0306 MDMin: 193 18:16:22 -996.872481 0.0304 MDMin: 194 18:16:22 -996.872500 0.0302 MDMin: 195 18:16:23 -996.872516 0.0300 MDMin: 196 18:16:23 -996.872533 0.0298 MDMin: 197 18:16:23 -996.872552 0.0296 MDMin: 198 18:16:23 -996.872571 0.0293 MDMin: 199 18:16:23 -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 18:16:27 -1727.002104 0.6935 MDMin: 1 18:16:28 -1727.060950 0.5301 MDMin: 2 18:16:28 -1727.160030 0.3104 MDMin: 3 18:16:28 -1727.211142 0.1628 MDMin: 4 18:16:29 -1727.225891 0.1104 MDMin: 5 18:16:29 -1727.228386 0.1082 MDMin: 6 18:16:29 -1727.231114 0.0985 MDMin: 7 18:16:30 -1727.232256 0.0917 MDMin: 8 18:16:30 -1727.233123 0.0782 MDMin: 9 18:16:30 -1727.233838 0.0685 MDMin: 10 18:16:31 -1727.234193 0.0680 MDMin: 11 18:16:31 -1727.234366 0.0603 MDMin: 12 18:16:32 -1727.234641 0.0542 MDMin: 13 18:16:32 -1727.234927 0.0565 MDMin: 14 18:16:32 -1727.235060 0.0459 MDMin: 15 18:16:33 -1727.235149 0.0435 MDMin: 16 18:16:33 -1727.235289 0.0488 MDMin: 17 18:16:33 -1727.235356 0.0463 MDMin: 18 18:16:34 -1727.235429 0.0452 MDMin: 19 18:16:34 -1727.235515 0.0435 MDMin: 20 18:16:34 -1727.235555 0.0483 MDMin: 21 18:16:35 -1727.235575 0.0403 MDMin: 22 18:16:35 -1727.235601 0.0498 MDMin: 23 18:16:35 -1727.235613 0.0400 MDMin: 24 18:16:36 -1727.235633 0.0393 MDMin: 25 18:16:36 -1727.235659 0.0508 MDMin: 26 18:16:36 -1727.235668 0.0404 MDMin: 27 18:16:37 -1727.235677 0.0503 MDMin: 28 18:16:37 -1727.235682 0.0430 MDMin: 29 18:16:37 -1727.235688 0.0433 MDMin: 30 18:16:38 -1727.235700 0.0446 MDMin: 31 18:16:38 -1727.235711 0.0497 MDMin: 32 18:16:38 -1727.235714 0.0610 MDMin: 33 18:16:39 -1727.235709 0.0785 MDMin: 34 18:16:39 -1727.235696 0.0988 MDMin: 35 18:16:39 -1727.235680 0.1141 MDMin: 36 18:16:40 -1727.235668 0.1170 MDMin: 37 18:16:40 -1727.235665 0.1165 MDMin: 38 18:16:40 -1727.235657 0.1131 MDMin: 39 18:16:41 -1727.235648 0.1253 MDMin: 40 18:16:41 -1727.235639 0.1438 MDMin: 41 18:16:41 -1727.235634 0.1571 MDMin: 42 18:16:41 -1727.235627 0.1716 MDMin: 43 18:16:41 -1727.235619 0.1895 MDMin: 44 18:16:42 -1727.235610 0.2067 MDMin: 45 18:16:42 -1727.235603 0.2178 MDMin: 46 18:16:43 -1727.235597 0.2238 MDMin: 47 18:16:43 -1727.235590 0.2256 MDMin: 48 18:16:43 -1727.235581 0.2195 MDMin: 49 18:16:43 -1727.235573 0.2058 MDMin: 50 18:16:43 -1727.235567 0.1917 MDMin: 51 18:16:43 -1727.235561 0.1743 MDMin: 52 18:16:44 -1727.235553 0.1499 MDMin: 53 18:16:44 -1727.235545 0.1263 MDMin: 54 18:16:44 -1727.235532 0.0632 MDMin: 55 18:16:44 -1727.235445 0.0604 MDMin: 56 18:16:44 -1727.235246 0.0538 MDMin: 57 18:16:44 -1727.234936 0.0444 MDMin: 58 18:16:45 -1727.234538 0.0369 MDMin: 59 18:16:45 -1727.234178 0.0449 MDMin: 60 18:16:46 -1727.234104 0.0474 MDMin: 61 18:16:46 -1727.233995 0.0514 MDMin: 62 18:16:46 -1727.233836 0.0581 MDMin: 63 18:16:47 -1727.233657 0.0671 MDMin: 64 18:16:47 -1727.233524 0.0749 MDMin: 65 18:16:47 -1727.233466 0.0787 MDMin: 66 18:16:47 -1727.233401 0.0828 MDMin: 67 18:16:48 -1727.233317 0.0877 MDMin: 68 18:16:48 -1727.233229 0.1058 MDMin: 69 18:16:48 -1727.233165 0.1269 MDMin: 70 18:16:49 -1727.233129 0.1423 MDMin: 71 18:16:49 -1727.233092 0.1603 MDMin: 72 18:16:49 -1727.233050 0.1838 MDMin: 73 18:16:50 -1727.233010 0.2078 MDMin: 74 18:16:50 -1727.232983 0.2238 MDMin: 75 18:16:50 -1727.232966 0.2313 MDMin: 76 18:16:51 -1727.232950 0.2337 MDMin: 77 18:16:51 -1727.232934 0.2261 MDMin: 78 18:16:51 -1727.232923 0.2074 MDMin: 79 18:16:52 -1727.232917 0.1895 MDMin: 80 18:16:52 -1727.232913 0.1708 MDMin: 81 18:16:52 -1727.232911 0.1445 MDMin: 82 18:16:52 -1727.232912 0.1165 MDMin: 83 18:16:53 -1727.232915 0.1001 MDMin: 84 18:16:53 -1727.232918 0.0895 MDMin: 85 18:16:53 -1727.232925 0.0745 MDMin: 86 18:16:54 -1727.232938 0.0573 MDMin: 87 18:16:54 -1727.232950 0.0466 MDMin: 88 18:16:54 -1727.232957 0.0427 MDMin: 89 18:16:54 -1727.232971 0.0357 MDMin: 90 18:16:55 -1727.232995 0.0266 MDMin: 91 18:16:55 -1727.233029 0.0267 MDMin: 92 18:16:55 -1727.233045 0.0272 MDMin: 93 18:16:56 -1727.233051 0.0274 MDMin: 94 18:16:56 -1727.233069 0.0279 MDMin: 95 18:16:56 -1727.232984 0.1366 MDMin: 96 18:16:57 -1727.232953 0.1373 MDMin: 97 18:16:57 -1727.232903 0.1359 MDMin: 98 18:16:57 -1727.232852 0.1275 MDMin: 99 18:16:57 -1727.232827 0.1070 MDMin: 100 18:16:58 -1727.232828 0.0981 MDMin: 101 18:16:58 -1727.232829 0.0953 MDMin: 102 18:16:58 -1727.232839 0.0847 MDMin: 103 18:16:59 -1727.232856 0.0748 MDMin: 104 18:16:59 -1727.232873 0.0674 MDMin: 105 18:16:59 -1727.232896 0.0599 MDMin: 106 18:17:00 -1727.232929 0.0516 MDMin: 107 18:17:00 -1727.232967 0.0442 MDMin: 108 18:17:00 -1727.232999 0.0394 MDMin: 109 18:17:01 -1727.233035 0.0349 MDMin: 110 18:17:01 -1727.233084 0.0297 MDMin: 111 18:17:01 -1727.233141 0.0282 MDMin: 112 18:17:02 -1727.233186 0.0285 MDMin: 113 18:17:02 -1727.233228 0.0289 MDMin: 114 18:17:02 -1727.233286 0.0293 MDMin: 115 18:17:02 -1727.233356 0.0297 MDMin: 116 18:17:03 -1727.233417 0.0300 MDMin: 117 18:17:03 -1727.233463 0.0303 MDMin: 118 18:17:03 -1727.233521 0.0305 MDMin: 119 18:17:03 -1727.233598 0.0309 MDMin: 120 18:17:04 -1727.233672 0.0312 MDMin: 121 18:17:04 -1727.233724 0.0314 MDMin: 122 18:17:04 -1727.233779 0.0316 MDMin: 123 18:17:05 -1727.233851 0.0319 MDMin: 124 18:17:05 -1727.233932 0.0322 MDMin: 125 18:17:05 -1727.233997 0.0324 MDMin: 126 18:17:05 -1727.234048 0.0326 MDMin: 127 18:17:06 -1727.234112 0.0329 MDMin: 128 18:17:06 -1727.234192 0.0332 MDMin: 129 18:17:07 -1727.234267 0.0336 MDMin: 130 18:17:07 -1727.234321 0.0339 MDMin: 131 18:17:07 -1727.234377 0.0341 MDMin: 132 18:17:08 -1727.234448 0.0345 MDMin: 133 18:17:08 -1727.234525 0.0350 MDMin: 134 18:17:08 -1727.234588 0.0355 MDMin: 135 18:17:08 -1727.234639 0.0358 MDMin: 136 18:17:09 -1727.234699 0.0363 MDMin: 137 18:17:09 -1727.234772 0.0370 MDMin: 138 18:17:09 -1727.234841 0.0377 MDMin: 139 18:17:09 -1727.234894 0.0383 MDMin: 140 18:17:09 -1727.234946 0.0389 MDMin: 141 18:17:10 -1727.235009 0.0398 MDMin: 142 18:17:10 -1727.235077 0.0409 MDMin: 143 18:17:10 -1727.235135 0.0419 MDMin: 144 18:17:10 -1727.235183 0.0428 MDMin: 145 18:17:11 -1727.235237 0.0440 MDMin: 146 18:17:11 -1727.235300 0.0456 MDMin: 147 18:17:11 -1727.235360 0.0473 MDMin: 148 18:17:11 -1727.235409 0.0489 MDMin: 149 18:17:12 -1727.235456 0.0506 MDMin: 150 18:17:12 -1727.235510 0.0529 MDMin: 151 18:17:12 -1727.235568 0.0556 MDMin: 152 18:17:13 -1727.235620 0.0585 MDMin: 153 18:17:13 -1727.235664 0.0614 MDMin: 154 18:17:13 -1727.235710 0.0649 MDMin: 155 18:17:13 -1727.235762 0.0693 MDMin: 156 18:17:14 -1727.235813 0.0745 MDMin: 157 18:17:14 -1727.235858 0.0799 MDMin: 158 18:17:15 -1727.235900 0.0856 MDMin: 159 18:17:15 -1727.235945 0.0925 MDMin: 160 18:17:15 -1727.235992 0.1007 MDMin: 161 18:17:16 -1727.236037 0.1095 MDMin: 162 18:17:16 -1727.236078 0.1182 MDMin: 163 18:17:16 -1727.236117 0.1273 MDMin: 164 18:17:17 -1727.236159 0.1373 MDMin: 165 18:17:17 -1727.236201 0.1474 MDMin: 166 18:17:18 -1727.236240 0.1564 MDMin: 167 18:17:18 -1727.236277 0.1636 MDMin: 168 18:17:18 -1727.236313 0.1690 MDMin: 169 18:17:18 -1727.236351 0.1718 MDMin: 170 18:17:19 -1727.236388 0.1712 MDMin: 171 18:17:19 -1727.236422 0.1671 MDMin: 172 18:17:20 -1727.236454 0.1600 MDMin: 173 18:17:20 -1727.236487 0.1495 MDMin: 174 18:17:20 -1727.236521 0.1366 MDMin: 175 18:17:21 -1727.236553 0.1238 MDMin: 176 18:17:21 -1727.236582 0.1117 MDMin: 177 18:17:21 -1727.236611 0.0994 MDMin: 178 18:17:22 -1727.236642 0.0873 MDMin: 179 18:17:22 -1727.236672 0.0765 MDMin: 180 18:17:23 -1727.236698 0.0675 MDMin: 181 18:17:23 -1727.236725 0.0593 MDMin: 182 18:17:23 -1727.236753 0.0512 MDMin: 183 18:17:24 -1727.236780 0.0442 MDMin: 184 18:17:24 -1727.236804 0.0386 MDMin: 185 18:17:25 -1727.236828 0.0338 MDMin: 186 18:17:25 -1727.236853 0.0297 MDMin: 187 18:17:25 -1727.236879 0.0300 MDMin: 188 18:17:26 -1727.236901 0.0302 MDMin: 189 18:17:26 -1727.236922 0.0304 MDMin: 190 18:17:26 -1727.236945 0.0304 MDMin: 191 18:17:27 -1727.236968 0.0305 MDMin: 192 18:17:27 -1727.236989 0.0304 MDMin: 193 18:17:27 -1727.237007 0.0304 MDMin: 194 18:17:28 -1727.237027 0.0303 MDMin: 195 18:17:28 -1727.237049 0.0301 MDMin: 196 18:17:28 -1727.237069 0.0300 MDMin: 197 18:17:29 -1727.237085 0.0298 MDMin: 198 18:17:29 -1727.237102 0.0296 MDMin: 199 18:17:30 -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 18:17:36 -2746.299802 0.6935 MDMin: 1 18:17:36 -2746.358673 0.5301 MDMin: 2 18:17:37 -2746.457798 0.3105 MDMin: 3 18:17:37 -2746.508995 0.1629 MDMin: 4 18:17:38 -2746.523764 0.1105 MDMin: 5 18:17:38 -2746.526262 0.1083 MDMin: 6 18:17:39 -2746.528996 0.0985 MDMin: 7 18:17:39 -2746.530142 0.0918 MDMin: 8 18:17:40 -2746.531035 0.0782 MDMin: 9 18:17:40 -2746.531779 0.0683 MDMin: 10 18:17:41 -2746.532143 0.0679 MDMin: 11 18:17:41 -2746.532338 0.0601 MDMin: 12 18:17:42 -2746.532631 0.0541 MDMin: 13 18:17:42 -2746.532931 0.0564 MDMin: 14 18:17:43 -2746.533096 0.0459 MDMin: 15 18:17:43 -2746.533197 0.0439 MDMin: 16 18:17:44 -2746.533344 0.0487 MDMin: 17 18:17:44 -2746.533440 0.0469 MDMin: 18 18:17:44 -2746.533529 0.0458 MDMin: 19 18:17:45 -2746.533621 0.0434 MDMin: 20 18:17:46 -2746.533675 0.0399 MDMin: 21 18:17:46 -2746.533738 0.0502 MDMin: 22 18:17:47 -2746.533766 0.0495 MDMin: 23 18:17:47 -2746.533796 0.0426 MDMin: 24 18:17:47 -2746.533815 0.0418 MDMin: 25 18:17:48 -2746.533850 0.0408 MDMin: 26 18:17:49 -2746.533890 0.0434 MDMin: 27 18:17:49 -2746.533921 0.0528 MDMin: 28 18:17:49 -2746.533937 0.0697 MDMin: 29 18:17:50 -2746.533935 0.0600 MDMin: 30 18:17:50 -2746.533936 0.0573 MDMin: 31 18:17:51 -2746.533935 0.0506 MDMin: 32 18:17:51 -2746.533926 0.0383 MDMin: 33 18:17:52 -2746.533914 0.0413 MDMin: 34 18:17:53 -2746.533911 0.0429 MDMin: 35 18:17:53 -2746.533903 0.0465 MDMin: 36 18:17:54 -2746.533890 0.0626 MDMin: 37 18:17:54 -2746.533889 0.0628 MDMin: 38 18:17:54 -2746.533883 0.0632 MDMin: 39 18:17:55 -2746.533868 0.0666 MDMin: 40 18:17:56 -2746.533845 0.0749 MDMin: 41 18:17:56 -2746.533833 0.0803 MDMin: 42 18:17:57 -2746.533827 0.0830 MDMin: 43 18:17:57 -2746.533813 0.0874 MDMin: 44 18:17:58 -2746.533794 0.0906 MDMin: 45 18:17:58 -2746.533769 0.0891 MDMin: 46 18:17:59 -2746.533749 0.1014 MDMin: 47 18:17:59 -2746.533741 0.1101 MDMin: 48 18:18:00 -2746.533730 0.1220 MDMin: 49 18:18:00 -2746.533715 0.1405 MDMin: 50 18:18:00 -2746.533696 0.1634 MDMin: 51 18:18:01 -2746.533680 0.1824 MDMin: 52 18:18:01 -2746.533670 0.1927 MDMin: 53 18:18:01 -2746.533660 0.2020 MDMin: 54 18:18:02 -2746.533646 0.2089 MDMin: 55 18:18:03 -2746.533630 0.2071 MDMin: 56 18:18:03 -2746.533618 0.1983 MDMin: 57 18:18:04 -2746.533610 0.1893 MDMin: 58 18:18:04 -2746.533599 0.1726 MDMin: 59 18:18:05 -2746.533584 0.1455 MDMin: 60 18:18:05 -2746.533571 0.1232 MDMin: 61 18:18:06 -2746.533564 0.1134 MDMin: 62 18:18:06 -2746.533554 0.0977 MDMin: 63 18:18:07 -2746.533365 0.0433 MDMin: 64 18:18:07 -2746.533210 0.0398 MDMin: 65 18:18:08 -2746.533017 0.0359 MDMin: 66 18:18:08 -2746.532835 0.0352 MDMin: 67 18:18:09 -2746.532707 0.0362 MDMin: 68 18:18:09 -2746.532580 0.0376 MDMin: 69 18:18:10 -2746.532424 0.0401 MDMin: 70 18:18:10 -2746.532266 0.0435 MDMin: 71 18:18:11 -2746.532152 0.0467 MDMin: 72 18:18:11 -2746.532060 0.0498 MDMin: 73 18:18:12 -2746.531952 0.0539 MDMin: 74 18:18:12 -2746.531834 0.0590 MDMin: 75 18:18:13 -2746.531737 0.0637 MDMin: 76 18:18:13 -2746.531669 0.0672 MDMin: 77 18:18:13 -2746.531603 0.0706 MDMin: 78 18:18:14 -2746.531531 0.0740 MDMin: 79 18:18:14 -2746.531463 0.0766 MDMin: 80 18:18:14 -2746.531413 0.0872 MDMin: 81 18:18:15 -2746.531374 0.0989 MDMin: 82 18:18:15 -2746.531336 0.1132 MDMin: 83 18:18:15 -2746.531299 0.1311 MDMin: 84 18:18:16 -2746.531268 0.1500 MDMin: 85 18:18:16 -2746.531247 0.1668 MDMin: 86 18:18:17 -2746.531231 0.1825 MDMin: 87 18:18:18 -2746.531217 0.1985 MDMin: 88 18:18:18 -2746.531207 0.2120 MDMin: 89 18:18:19 -2746.531201 0.2193 MDMin: 90 18:18:19 -2746.531199 0.2201 MDMin: 91 18:18:20 -2746.531199 0.2149 MDMin: 92 18:18:20 -2746.531203 0.2021 MDMin: 93 18:18:20 -2746.531210 0.1834 MDMin: 94 18:18:21 -2746.531218 0.1648 MDMin: 95 18:18:21 -2746.531227 0.1460 MDMin: 96 18:18:22 -2746.531240 0.1251 MDMin: 97 18:18:22 -2746.531256 0.1053 MDMin: 98 18:18:23 -2746.531271 0.0913 MDMin: 99 18:18:23 -2746.531286 0.0796 MDMin: 100 18:18:24 -2746.531306 0.0670 MDMin: 101 18:18:24 -2746.531330 0.0553 MDMin: 102 18:18:25 -2746.531351 0.0474 MDMin: 103 18:18:25 -2746.531369 0.0416 MDMin: 104 18:18:26 -2746.531393 0.0351 MDMin: 105 18:18:26 -2746.531424 0.0287 MDMin: 106 18:18:27 -2746.531450 0.0255 MDMin: 107 18:18:27 -2746.531470 0.0260 MDMin: 108 18:18:27 -2746.531430 0.1452 MDMin: 109 18:18:28 -2746.531382 0.1424 MDMin: 110 18:18:28 -2746.531301 0.1338 MDMin: 111 18:18:28 -2746.531209 0.1151 MDMin: 112 18:18:28 -2746.531142 0.0880 MDMin: 113 18:18:29 -2746.531131 0.0802 MDMin: 114 18:18:29 -2746.531128 0.0775 MDMin: 115 18:18:30 -2746.531123 0.0679 MDMin: 116 18:18:31 -2746.531128 0.0574 MDMin: 117 18:18:31 -2746.531138 0.0501 MDMin: 118 18:18:32 -2746.531149 0.0453 MDMin: 119 18:18:32 -2746.531169 0.0390 MDMin: 120 18:18:33 -2746.531205 0.0317 MDMin: 121 18:18:33 -2746.531241 0.0270 MDMin: 122 18:18:34 -2746.531264 0.0273 MDMin: 123 18:18:35 -2746.531301 0.0276 MDMin: 124 18:18:35 -2746.531362 0.0281 MDMin: 125 18:18:36 -2746.531428 0.0285 MDMin: 126 18:18:36 -2746.531464 0.0287 MDMin: 127 18:18:37 -2746.531504 0.0288 MDMin: 128 18:18:37 -2746.531566 0.0291 MDMin: 129 18:18:38 -2746.531648 0.0294 MDMin: 130 18:18:38 -2746.531713 0.0295 MDMin: 131 18:18:39 -2746.531750 0.0296 MDMin: 132 18:18:39 -2746.531810 0.0298 MDMin: 133 18:18:40 -2746.531898 0.0300 MDMin: 134 18:18:40 -2746.531991 0.0303 MDMin: 135 18:18:40 -2746.532043 0.0304 MDMin: 136 18:18:41 -2746.532085 0.0305 MDMin: 137 18:18:41 -2746.532155 0.0307 MDMin: 138 18:18:42 -2746.532252 0.0309 MDMin: 139 18:18:42 -2746.532341 0.0312 MDMin: 140 18:18:43 -2746.532385 0.0313 MDMin: 141 18:18:43 -2746.532437 0.0315 MDMin: 142 18:18:43 -2746.532514 0.0318 MDMin: 143 18:18:44 -2746.532605 0.0322 MDMin: 144 18:18:44 -2746.532671 0.0325 MDMin: 145 18:18:45 -2746.532712 0.0327 MDMin: 146 18:18:45 -2746.532773 0.0330 MDMin: 147 18:18:46 -2746.532858 0.0335 MDMin: 148 18:18:46 -2746.532943 0.0341 MDMin: 149 18:18:46 -2746.532993 0.0345 MDMin: 150 18:18:47 -2746.533036 0.0349 MDMin: 151 18:18:47 -2746.533100 0.0355 MDMin: 152 18:18:47 -2746.533181 0.0364 MDMin: 153 18:18:48 -2746.533252 0.0373 MDMin: 154 18:18:48 -2746.533294 0.0380 MDMin: 155 18:18:49 -2746.533341 0.0387 MDMin: 156 18:18:49 -2746.533406 0.0399 MDMin: 157 18:18:50 -2746.533478 0.0414 MDMin: 158 18:18:50 -2746.533533 0.0427 MDMin: 159 18:18:50 -2746.533572 0.0438 MDMin: 160 18:18:51 -2746.533622 0.0453 MDMin: 161 18:18:51 -2746.533685 0.0475 MDMin: 162 18:18:52 -2746.533747 0.0500 MDMin: 163 18:18:52 -2746.533791 0.0522 MDMin: 164 18:18:53 -2746.533830 0.0543 MDMin: 165 18:18:54 -2746.533880 0.0574 MDMin: 166 18:18:54 -2746.533938 0.0616 MDMin: 167 18:18:54 -2746.533990 0.0662 MDMin: 168 18:18:54 -2746.534028 0.0702 MDMin: 169 18:18:55 -2746.534068 0.0748 MDMin: 170 18:18:55 -2746.534115 0.0811 MDMin: 171 18:18:55 -2746.534166 0.0886 MDMin: 172 18:18:56 -2746.534209 0.0960 MDMin: 173 18:18:56 -2746.534245 0.1028 MDMin: 174 18:18:56 -2746.534284 0.1107 MDMin: 175 18:18:57 -2746.534327 0.1201 MDMin: 176 18:18:57 -2746.534371 0.1299 MDMin: 177 18:18:57 -2746.534408 0.1381 MDMin: 178 18:18:57 -2746.534441 0.1451 MDMin: 179 18:18:58 -2746.534478 0.1516 MDMin: 180 18:18:58 -2746.534517 0.1565 MDMin: 181 18:18:58 -2746.534554 0.1584 MDMin: 182 18:18:59 -2746.534585 0.1575 MDMin: 183 18:18:59 -2746.534616 0.1539 MDMin: 184 18:19:00 -2746.534650 0.1468 MDMin: 185 18:19:00 -2746.534684 0.1366 MDMin: 186 18:19:00 -2746.534714 0.1262 MDMin: 187 18:19:00 -2746.534741 0.1162 MDMin: 188 18:19:01 -2746.534771 0.1050 MDMin: 189 18:19:01 -2746.534803 0.0929 MDMin: 190 18:19:01 -2746.534831 0.0825 MDMin: 191 18:19:02 -2746.534856 0.0742 MDMin: 192 18:19:02 -2746.534881 0.0659 MDMin: 193 18:19:02 -2746.534910 0.0573 MDMin: 194 18:19:03 -2746.534937 0.0497 MDMin: 195 18:19:03 -2746.534960 0.0442 MDMin: 196 18:19:04 -2746.534982 0.0392 MDMin: 197 18:19:04 -2746.535007 0.0339 MDMin: 198 18:19:05 -2746.535033 0.0291 MDMin: 199 18:19:05 -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" ] } } ]