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: W EAM_Dynamo_HanZepedaAckland_2003_W__MO_286137913440_000 bcc [3.165200009942055] 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 12:07:18 -2211.610851 2.1011 MDMin: 1 12:07:18 -2211.817307 1.5519 MDMin: 2 12:07:18 -2211.985737 1.9442 MDMin: 3 12:07:18 -2212.003238 0.8881 MDMin: 4 12:07:18 -2212.014019 0.9333 MDMin: 5 12:07:19 -2212.020770 1.3763 MDMin: 6 12:07:19 -2212.027313 2.2296 MDMin: 7 12:07:19 -2212.031556 2.3783 MDMin: 8 12:07:19 -2212.035230 0.8489 MDMin: 9 12:07:20 -2212.037828 0.3723 MDMin: 10 12:07:21 -2212.040337 0.2969 MDMin: 11 12:07:21 -2212.044674 0.2273 MDMin: 12 12:07:21 -2212.048375 0.2380 MDMin: 13 12:07:21 -2212.050523 0.2147 MDMin: 14 12:07:22 -2212.052513 0.2091 MDMin: 15 12:07:22 -2212.056160 0.1948 MDMin: 16 12:07:22 -2212.059437 0.1807 MDMin: 17 12:07:23 -2212.061013 0.1757 MDMin: 18 12:07:24 -2212.062078 0.1702 MDMin: 19 12:07:25 -2212.064433 0.1589 MDMin: 20 12:07:25 -2212.066875 0.1387 MDMin: 21 12:07:26 -2212.067695 0.1287 MDMin: 22 12:07:27 -2212.068127 0.1229 MDMin: 23 12:07:27 -2212.068780 0.1141 MDMin: 24 12:07:28 -2212.069585 0.1009 MDMin: 25 12:07:29 -2212.069953 0.0988 MDMin: 26 12:07:29 -2212.070114 0.0881 MDMin: 27 12:07:30 -2212.070339 0.0816 MDMin: 28 12:07:30 -2212.070610 0.0702 MDMin: 29 12:07:31 -2212.070504 0.6075 MDMin: 30 12:07:32 -2212.068846 0.5991 MDMin: 31 12:07:32 -2212.065784 0.6168 MDMin: 32 12:07:33 -2212.063717 0.6821 MDMin: 33 12:07:34 -2212.062183 0.7972 MDMin: 34 12:07:34 -2212.060128 0.8683 MDMin: 35 12:07:35 -2212.057622 0.9045 MDMin: 36 12:07:35 -2212.055695 1.0417 MDMin: 37 12:07:36 -2212.054002 1.1810 MDMin: 38 12:07:36 -2212.051941 1.3793 MDMin: 39 12:07:37 -2212.049798 1.0831 MDMin: 40 12:07:37 -2212.048374 0.8703 MDMin: 41 12:07:38 -2212.047356 0.7290 MDMin: 42 12:07:39 -2212.045141 0.4438 MDMin: 43 12:07:39 -2212.042613 0.2763 MDMin: 44 12:07:40 -2212.041483 0.1942 MDMin: 45 12:07:40 -2212.040675 0.1760 MDMin: 46 12:07:41 -2212.038840 0.1358 MDMin: 47 12:07:41 -2212.036498 0.1392 MDMin: 48 12:07:41 -2212.035474 0.1143 MDMin: 49 12:07:42 -2212.034826 0.0666 MDMin: 50 12:07:43 -2212.033644 0.0631 MDMin: 51 12:07:43 -2212.031991 0.0887 MDMin: 52 12:07:44 -2212.031043 0.0966 MDMin: 53 12:07:44 -2212.030513 0.0555 MDMin: 54 12:07:45 -2212.029747 0.0539 MDMin: 55 12:07:45 -2212.028616 0.0691 MDMin: 56 12:07:46 -2212.027846 0.0896 MDMin: 57 12:07:47 -2212.027409 0.0493 MDMin: 58 12:07:47 -2212.026993 0.0467 MDMin: 59 12:07:48 -2212.026281 0.0485 MDMin: 60 12:07:48 -2212.025672 0.0845 MDMin: 61 12:07:49 -2212.025366 0.0642 MDMin: 62 12:07:50 -2212.025170 0.0436 MDMin: 63 12:07:51 -2212.024785 0.0449 MDMin: 64 12:07:51 -2212.024439 0.0816 MDMin: 65 12:07:51 -2212.024338 0.0775 MDMin: 66 12:07:52 -2212.024305 0.0482 MDMin: 67 12:07:53 -2212.024293 0.0492 MDMin: 68 12:07:54 -2212.024401 0.0604 MDMin: 69 12:07:55 -2212.024566 0.0711 MDMin: 70 12:07:55 -2212.024695 0.0521 MDMin: 71 12:07:56 -2212.024896 0.0523 MDMin: 72 12:07:56 -2212.025337 0.0523 MDMin: 73 12:07:57 -2212.025779 0.0663 MDMin: 74 12:07:58 -2212.026061 0.0517 MDMin: 75 12:07:59 -2212.026314 0.0513 MDMin: 76 12:07:59 -2212.026974 0.0501 MDMin: 77 12:08:00 -2212.027881 0.0625 MDMin: 78 12:08:01 -2212.028350 0.0582 MDMin: 79 12:08:01 -2212.028661 0.0467 MDMin: 80 12:08:02 -2212.029244 0.0454 MDMin: 81 12:08:02 -2212.028190 0.7873 MDMin: 82 12:08:03 -2212.027801 0.1786 MDMin: 83 12:08:04 -2212.026800 0.2055 MDMin: 84 12:08:05 -2212.026135 0.1745 MDMin: 85 12:08:05 -2212.025669 0.1973 MDMin: 86 12:08:06 -2212.024669 0.2756 MDMin: 87 12:08:07 -2212.023429 0.4143 MDMin: 88 12:08:07 -2212.022606 0.5327 MDMin: 89 12:08:08 -2212.022124 0.5876 MDMin: 90 12:08:09 -2212.021733 0.5939 MDMin: 91 12:08:10 -2212.021232 0.5059 MDMin: 92 12:08:11 -2212.020822 0.3534 MDMin: 93 12:08:12 -2212.020616 0.2777 MDMin: 94 12:08:13 -2212.020476 0.2271 MDMin: 95 12:08:14 -2212.020287 0.1391 MDMin: 96 12:08:14 -2212.020293 0.1616 MDMin: 97 12:08:15 -2212.020402 0.1161 MDMin: 98 12:08:16 -2212.020524 0.1128 MDMin: 99 12:08:16 -2212.020947 0.1308 MDMin: 100 12:08:17 -2212.021889 0.1619 MDMin: 101 12:08:17 -2212.022600 0.1853 MDMin: 102 12:08:18 -2212.023066 0.2025 MDMin: 103 12:08:19 -2212.023988 0.2422 MDMin: 104 12:08:19 -2212.025563 0.3359 MDMin: 105 12:08:20 -2212.026919 0.4716 MDMin: 106 12:08:20 -2212.027909 0.6091 MDMin: 107 12:08:21 -2212.028993 0.7743 MDMin: 108 12:08:22 -2212.030524 0.9614 MDMin: 109 12:08:23 -2212.032143 0.9321 MDMin: 110 12:08:23 -2212.033398 0.6979 MDMin: 111 12:08:24 -2212.034386 0.5376 MDMin: 112 12:08:25 -2212.035779 0.3831 MDMin: 113 12:08:26 -2212.037513 0.2658 MDMin: 114 12:08:27 -2212.038810 0.2149 MDMin: 115 12:08:27 -2212.039824 0.1866 MDMin: 116 12:08:28 -2212.041304 0.1543 MDMin: 117 12:08:29 -2212.043091 0.2200 MDMin: 118 12:08:29 -2212.044407 0.2132 MDMin: 119 12:08:30 -2212.045415 0.1399 MDMin: 120 12:08:31 -2212.046783 0.1377 MDMin: 121 12:08:32 -2212.048465 0.2547 MDMin: 122 12:08:33 -2212.049766 0.2497 MDMin: 123 12:08:34 -2212.050750 0.1655 MDMin: 124 12:08:34 -2212.051983 0.1400 MDMin: 125 12:08:36 -2212.053529 0.2461 MDMin: 126 12:08:36 -2212.054783 0.2416 MDMin: 127 12:08:37 -2212.055721 0.1611 MDMin: 128 12:08:38 -2212.056842 0.1232 MDMin: 129 12:08:38 -2212.058264 0.2113 MDMin: 130 12:08:39 -2212.059436 0.2037 MDMin: 131 12:08:40 -2212.060293 0.1295 MDMin: 132 12:08:41 -2212.061321 0.0999 MDMin: 133 12:08:42 -2212.062636 0.1629 MDMin: 134 12:08:43 -2212.063694 0.1501 MDMin: 135 12:08:44 -2212.064445 0.0902 MDMin: 136 12:08:45 -2212.065399 0.0840 MDMin: 137 12:08:46 -2212.066626 0.1105 MDMin: 138 12:08:46 -2212.067547 0.1137 MDMin: 139 12:08:47 -2212.068182 0.0705 MDMin: 140 12:08:48 -2212.069103 0.0647 MDMin: 141 12:08:48 -2212.070270 0.1071 MDMin: 142 12:08:49 -2212.071047 0.0974 MDMin: 143 12:08:49 -2212.071563 0.0541 MDMin: 144 12:08:50 -2212.072523 0.0550 MDMin: 145 12:08:51 -2212.073738 0.1003 MDMin: 146 12:08:51 -2212.074392 0.0799 MDMin: 147 12:08:52 -2212.074797 0.0561 MDMin: 148 12:08:52 -2212.075811 0.0562 MDMin: 149 12:08:53 -2212.077306 0.0746 MDMin: 150 12:08:54 -2212.077991 0.0831 MDMin: 151 12:08:55 -2212.078349 0.0557 MDMin: 152 12:08:55 -2212.079065 0.0554 MDMin: 153 12:08:55 -2212.080227 0.0546 MDMin: 154 12:08:56 -2212.080936 0.0606 MDMin: 155 12:08:57 -2212.081268 0.0539 MDMin: 156 12:08:57 -2212.081892 0.0534 MDMin: 157 12:08:58 -2212.082905 0.0524 MDMin: 158 12:08:58 -2212.083565 0.0517 MDMin: 159 12:08:59 -2212.083888 0.0514 MDMin: 160 12:09:00 -2212.084395 0.0509 MDMin: 161 12:09:00 -2212.085246 0.0500 MDMin: 162 12:09:00 -2212.085888 0.0493 MDMin: 163 12:09:01 -2212.086222 0.0489 MDMin: 164 12:09:01 -2212.086607 0.0485 MDMin: 165 12:09:02 -2212.087331 0.0477 MDMin: 166 12:09:03 -2212.088028 0.0468 MDMin: 167 12:09:03 -2212.088390 0.0464 MDMin: 168 12:09:04 -2212.088667 0.0461 MDMin: 169 12:09:05 -2212.089335 0.0453 MDMin: 170 12:09:05 -2212.090247 0.0442 MDMin: 171 12:09:06 -2212.090710 0.0437 MDMin: 172 12:09:06 -2212.090946 0.0435 MDMin: 173 12:09:07 -2212.091493 0.0429 MDMin: 174 12:09:08 -2212.092337 0.0419 MDMin: 175 12:09:08 -2212.092861 0.0413 MDMin: 176 12:09:09 -2212.093100 0.0411 MDMin: 177 12:09:09 -2212.093451 0.0407 MDMin: 178 12:09:10 -2212.094075 0.0401 MDMin: 179 12:09:11 -2212.094609 0.0395 MDMin: 180 12:09:11 -2212.094878 0.0392 MDMin: 181 12:09:12 -2212.095112 0.0390 MDMin: 182 12:09:13 -2212.095638 0.0384 MDMin: 183 12:09:14 -2212.096293 0.0377 MDMin: 184 12:09:14 -2212.096621 0.0374 MDMin: 185 12:09:15 -2212.096803 0.0373 MDMin: 186 12:09:16 -2212.097263 0.0368 MDMin: 187 12:09:16 -2212.097964 0.0360 MDMin: 188 12:09:17 -2212.098394 0.0356 MDMin: 189 12:09:18 -2212.098575 0.0355 MDMin: 190 12:09:18 -2212.098819 0.0352 MDMin: 191 12:09:19 -2212.099292 0.0347 MDMin: 192 12:09:19 -2212.099746 0.0343 MDMin: 193 12:09:20 -2212.099960 0.0341 MDMin: 194 12:09:20 -2212.100106 0.0339 MDMin: 195 12:09:21 -2212.100509 0.0335 MDMin: 196 12:09:22 -2212.101131 0.0328 MDMin: 197 12:09:22 -2212.101553 0.0334 MDMin: 198 12:09:22 -2212.101701 0.0323 MDMin: 199 12:09:23 -2212.101826 0.0321 MDMin: 200 12:09:23 -2212.102186 0.0317 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2213.036060 Iterations: 14 Function evaluations: 28 Formation Energy: 3.6739918453386053 Migration Energy: 1.8799011624005288 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:09:24 -3833.230847 2.1018 MDMin: 1 12:09:25 -3833.437327 1.5523 MDMin: 2 12:09:26 -3833.606031 1.9451 MDMin: 3 12:09:26 -3833.623817 0.8883 MDMin: 4 12:09:27 -3833.634874 0.9419 MDMin: 5 12:09:27 -3833.641743 1.3895 MDMin: 6 12:09:28 -3833.648292 2.2349 MDMin: 7 12:09:29 -3833.652532 2.3790 MDMin: 8 12:09:30 -3833.656186 0.8633 MDMin: 9 12:09:31 -3833.658770 0.3717 MDMin: 10 12:09:32 -3833.661204 0.2982 MDMin: 11 12:09:32 -3833.665495 0.2279 MDMin: 12 12:09:33 -3833.669188 0.2226 MDMin: 13 12:09:34 -3833.671297 0.2138 MDMin: 14 12:09:34 -3833.673153 0.2084 MDMin: 15 12:09:35 -3833.676805 0.1937 MDMin: 16 12:09:36 -3833.680231 0.1789 MDMin: 17 12:09:36 -3833.681805 0.1735 MDMin: 18 12:09:36 -3833.682849 0.1680 MDMin: 19 12:09:37 -3833.685005 0.1573 MDMin: 20 12:09:38 -3833.687245 0.1397 MDMin: 21 12:09:39 -3833.688111 0.1304 MDMin: 22 12:09:40 -3833.688588 0.1246 MDMin: 23 12:09:41 -3833.689331 0.1156 MDMin: 24 12:09:42 -3833.690218 0.1027 MDMin: 25 12:09:42 -3833.690640 0.0945 MDMin: 26 12:09:42 -3833.690843 0.0902 MDMin: 27 12:09:43 -3833.691125 0.0841 MDMin: 28 12:09:44 -3833.691479 0.0740 MDMin: 29 12:09:45 -3833.691660 0.0668 MDMin: 30 12:09:46 -3833.690343 0.6027 MDMin: 31 12:09:47 -3833.688613 0.5992 MDMin: 32 12:09:48 -3833.684660 0.5821 MDMin: 33 12:09:48 -3833.681801 0.7991 MDMin: 34 12:09:50 -3833.680176 0.8623 MDMin: 35 12:09:51 -3833.678916 0.8920 MDMin: 36 12:09:52 -3833.676480 0.9571 MDMin: 37 12:09:52 -3833.673710 1.1366 MDMin: 38 12:09:54 -3833.671758 1.3877 MDMin: 39 12:09:55 -3833.670249 1.3025 MDMin: 40 12:09:56 -3833.668905 1.0354 MDMin: 41 12:09:56 -3833.667407 0.7736 MDMin: 42 12:09:57 -3833.665876 0.5563 MDMin: 43 12:09:58 -3833.664608 0.4223 MDMin: 44 12:09:59 -3833.663417 0.3252 MDMin: 45 12:09:59 -3833.661969 0.2332 MDMin: 46 12:10:00 -3833.660573 0.1697 MDMin: 47 12:10:01 -3833.659515 0.1452 MDMin: 48 12:10:02 -3833.658541 0.1254 MDMin: 49 12:10:02 -3833.657252 0.1010 MDMin: 50 12:10:03 -3833.656021 0.0804 MDMin: 51 12:10:04 -3833.655164 0.0682 MDMin: 52 12:10:04 -3833.654414 0.0617 MDMin: 53 12:10:05 -3833.653288 0.0559 MDMin: 54 12:10:06 -3833.652193 0.0565 MDMin: 55 12:10:07 -3833.651502 0.0478 MDMin: 56 12:10:07 -3833.650969 0.0457 MDMin: 57 12:10:08 -3833.650063 0.0420 MDMin: 58 12:10:09 -3833.649114 0.0543 MDMin: 59 12:10:10 -3833.648580 0.0496 MDMin: 60 12:10:10 -3833.648236 0.0398 MDMin: 61 12:10:11 -3833.647612 0.0409 MDMin: 62 12:10:12 -3833.646913 0.0505 MDMin: 63 12:10:13 -3833.646565 0.0534 MDMin: 64 12:10:14 -3833.646375 0.0438 MDMin: 65 12:10:14 -3833.646083 0.0448 MDMin: 66 12:10:16 -3833.645774 0.0464 MDMin: 67 12:10:16 -3833.645654 0.0510 MDMin: 68 12:10:17 -3833.645615 0.0481 MDMin: 69 12:10:17 -3833.645600 0.0490 MDMin: 70 12:10:18 -3833.645673 0.0505 MDMin: 71 12:10:19 -3833.645832 0.0516 MDMin: 72 12:10:20 -3833.645973 0.0521 MDMin: 73 12:10:20 -3833.646129 0.0524 MDMin: 74 12:10:21 -3833.646519 0.0526 MDMin: 75 12:10:22 -3833.647041 0.0524 MDMin: 76 12:10:23 -3833.647377 0.0521 MDMin: 77 12:10:24 -3833.647628 0.0518 MDMin: 78 12:10:24 -3833.648192 0.0509 MDMin: 79 12:10:25 -3833.649023 0.0494 MDMin: 80 12:10:26 -3833.649533 0.0484 MDMin: 81 12:10:27 -3833.649853 0.0478 MDMin: 82 12:10:28 -3833.650442 0.0465 MDMin: 83 12:10:29 -3833.651370 0.0445 MDMin: 84 12:10:30 -3833.650700 0.7706 MDMin: 85 12:10:31 -3833.650390 0.2091 MDMin: 86 12:10:32 -3833.649519 0.1810 MDMin: 87 12:10:33 -3833.648867 0.1721 MDMin: 88 12:10:33 -3833.648367 0.1945 MDMin: 89 12:10:34 -3833.647330 0.2666 MDMin: 90 12:10:35 -3833.646062 0.3935 MDMin: 91 12:10:35 -3833.645213 0.5037 MDMin: 92 12:10:36 -3833.644670 0.5677 MDMin: 93 12:10:37 -3833.644180 0.5926 MDMin: 94 12:10:39 -3833.643569 0.5338 MDMin: 95 12:10:39 -3833.643061 0.4035 MDMin: 96 12:10:40 -3833.642763 0.3208 MDMin: 97 12:10:41 -3833.642524 0.2577 MDMin: 98 12:10:41 -3833.642166 0.1613 MDMin: 99 12:10:42 -3833.641941 0.1264 MDMin: 100 12:10:43 -3833.641882 0.1188 MDMin: 101 12:10:44 -3833.641877 0.1159 MDMin: 102 12:10:45 -3833.641973 0.1279 MDMin: 103 12:10:45 -3833.642325 0.1579 MDMin: 104 12:10:46 -3833.642658 0.1790 MDMin: 105 12:10:47 -3833.642922 0.1953 MDMin: 106 12:10:48 -3833.643455 0.2299 MDMin: 107 12:10:48 -3833.644404 0.3035 MDMin: 108 12:10:49 -3833.645243 0.3958 MDMin: 109 12:10:50 -3833.645900 0.5024 MDMin: 110 12:10:50 -3833.646648 0.6501 MDMin: 111 12:10:51 -3833.647808 0.8839 MDMin: 112 12:10:52 -3833.649108 1.0528 MDMin: 113 12:10:53 -3833.650200 0.9642 MDMin: 114 12:10:54 -3833.651101 0.7357 MDMin: 115 12:10:55 -3833.652086 0.5357 MDMin: 116 12:10:56 -3833.653438 0.3622 MDMin: 117 12:10:56 -3833.654720 0.2668 MDMin: 118 12:10:57 -3833.655717 0.2177 MDMin: 119 12:10:58 -3833.656827 0.1767 MDMin: 120 12:10:58 -3833.658375 0.1479 MDMin: 121 12:10:59 -3833.659789 0.1498 MDMin: 122 12:11:00 -3833.660830 0.1035 MDMin: 123 12:11:02 -3833.661971 0.0946 MDMin: 124 12:11:03 -3833.663576 0.0982 MDMin: 125 12:11:03 -3833.665051 0.0983 MDMin: 126 12:11:03 -3833.666114 0.0795 MDMin: 127 12:11:04 -3833.667194 0.0780 MDMin: 128 12:11:06 -3833.668715 0.0715 MDMin: 129 12:11:07 -3833.670177 0.0779 MDMin: 130 12:11:08 -3833.671231 0.0658 MDMin: 131 12:11:08 -3833.672203 0.0653 MDMin: 132 12:11:09 -3833.673574 0.0614 MDMin: 133 12:11:10 -3833.674986 0.0900 MDMin: 134 12:11:11 -3833.676014 0.0716 MDMin: 135 12:11:11 -3833.676893 0.0588 MDMin: 136 12:11:12 -3833.678124 0.0570 MDMin: 137 12:11:13 -3833.679479 0.0910 MDMin: 138 12:11:15 -3833.680474 0.0770 MDMin: 139 12:11:15 -3833.681275 0.0553 MDMin: 140 12:11:16 -3833.682384 0.0543 MDMin: 141 12:11:17 -3833.683669 0.0861 MDMin: 142 12:11:18 -3833.684617 0.0764 MDMin: 143 12:11:18 -3833.685347 0.0520 MDMin: 144 12:11:19 -3833.686348 0.0509 MDMin: 145 12:11:21 -3833.687555 0.0782 MDMin: 146 12:11:21 -3833.688445 0.0717 MDMin: 147 12:11:22 -3833.689105 0.0483 MDMin: 148 12:11:22 -3833.690012 0.0489 MDMin: 149 12:11:23 -3833.691142 0.0690 MDMin: 150 12:11:23 -3833.691967 0.0645 MDMin: 151 12:11:23 -3833.692556 0.0505 MDMin: 152 12:11:24 -3833.693384 0.0509 MDMin: 153 12:11:24 -3833.694443 0.0596 MDMin: 154 12:11:25 -3833.695200 0.0562 MDMin: 155 12:11:26 -3833.695720 0.0518 MDMin: 156 12:11:27 -3833.696484 0.0519 MDMin: 157 12:11:29 -3833.697484 0.0520 MDMin: 158 12:11:29 -3833.698171 0.0519 MDMin: 159 12:11:30 -3833.698625 0.0519 MDMin: 160 12:11:31 -3833.699346 0.0518 MDMin: 161 12:11:32 -3833.700302 0.0515 MDMin: 162 12:11:33 -3833.700923 0.0512 MDMin: 163 12:11:34 -3833.701313 0.0511 MDMin: 164 12:11:35 -3833.702015 0.0507 MDMin: 165 12:11:36 -3833.702963 0.0501 MDMin: 166 12:11:37 -3833.703523 0.0497 MDMin: 167 12:11:37 -3833.703849 0.0495 MDMin: 168 12:11:38 -3833.704569 0.0490 MDMin: 169 12:11:39 -3833.705591 0.0481 MDMin: 170 12:11:39 -3833.706123 0.0476 MDMin: 171 12:11:40 -3833.706418 0.0474 MDMin: 172 12:11:41 -3833.707008 0.0469 MDMin: 173 12:11:42 -3833.707909 0.0460 MDMin: 174 12:11:43 -3833.708438 0.0455 MDMin: 175 12:11:43 -3833.708710 0.0452 MDMin: 176 12:11:44 -3833.709234 0.0447 MDMin: 177 12:11:44 -3833.710049 0.0438 MDMin: 178 12:11:44 -3833.710554 0.0433 MDMin: 179 12:11:45 -3833.710817 0.0431 MDMin: 180 12:11:45 -3833.711253 0.0426 MDMin: 181 12:11:46 -3833.711955 0.0419 MDMin: 182 12:11:46 -3833.712451 0.0414 MDMin: 183 12:11:47 -3833.712720 0.0411 MDMin: 184 12:11:47 -3833.713060 0.0408 MDMin: 185 12:11:47 -3833.713662 0.0402 MDMin: 186 12:11:47 -3833.714186 0.0396 MDMin: 187 12:11:48 -3833.714475 0.0394 MDMin: 188 12:11:48 -3833.714727 0.0391 MDMin: 189 12:11:49 -3833.715272 0.0386 MDMin: 190 12:11:49 -3833.715917 0.0380 MDMin: 191 12:11:50 -3833.716246 0.0377 MDMin: 192 12:11:51 -3833.716450 0.0375 MDMin: 193 12:11:52 -3833.716942 0.0370 MDMin: 194 12:11:53 -3833.717658 0.0363 MDMin: 195 12:11:54 -3833.718057 0.0360 MDMin: 196 12:11:54 -3833.718252 0.0358 MDMin: 197 12:11:55 -3833.718604 0.0355 MDMin: 198 12:11:55 -3833.719171 0.0350 MDMin: 199 12:11:56 -3833.719570 0.0346 MDMin: 200 12:11:56 -3833.719779 0.0344 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3834.645649 Iterations: 15 Function evaluations: 30 Formation Energy: 3.6736232472489974 Migration Energy: 1.8906456809531846 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:11:59 -6096.370551 2.1016 MDMin: 1 12:11:59 -6096.576979 1.5519 MDMin: 2 12:12:00 -6096.745780 1.9460 MDMin: 3 12:12:00 -6096.763624 0.8891 MDMin: 4 12:12:01 -6096.774922 0.9483 MDMin: 5 12:12:02 -6096.781859 1.4006 MDMin: 6 12:12:03 -6096.788435 2.2437 MDMin: 7 12:12:04 -6096.792694 2.3722 MDMin: 8 12:12:04 -6096.796344 0.8502 MDMin: 9 12:12:05 -6096.798907 0.3699 MDMin: 10 12:12:06 -6096.801355 0.2959 MDMin: 11 12:12:06 -6096.805602 0.2320 MDMin: 12 12:12:07 -6096.809195 0.2188 MDMin: 13 12:12:08 -6096.811260 0.2133 MDMin: 14 12:12:08 -6096.813143 0.2077 MDMin: 15 12:12:09 -6096.816739 0.1927 MDMin: 16 12:12:10 -6096.820010 0.1780 MDMin: 17 12:12:10 -6096.821534 0.1727 MDMin: 18 12:12:11 -6096.822565 0.1672 MDMin: 19 12:12:11 -6096.824784 0.1560 MDMin: 20 12:12:12 -6096.827083 0.1370 MDMin: 21 12:12:12 -6096.827924 0.1275 MDMin: 22 12:12:13 -6096.828380 0.1217 MDMin: 23 12:12:14 -6096.829086 0.1129 MDMin: 24 12:12:14 -6096.829954 0.1000 MDMin: 25 12:12:15 -6096.830378 0.0916 MDMin: 26 12:12:15 -6096.830582 0.0873 MDMin: 27 12:12:16 -6096.830840 0.0817 MDMin: 28 12:12:16 -6096.831193 0.0721 MDMin: 29 12:12:17 -6096.830920 0.6006 MDMin: 30 12:12:17 -6096.829318 0.5908 MDMin: 31 12:12:18 -6096.826622 0.6282 MDMin: 32 12:12:18 -6096.824727 0.6403 MDMin: 33 12:12:19 -6096.823195 0.7793 MDMin: 34 12:12:20 -6096.821056 0.8863 MDMin: 35 12:12:20 -6096.818622 0.9365 MDMin: 36 12:12:21 -6096.816799 1.0658 MDMin: 37 12:12:21 -6096.815156 1.1976 MDMin: 38 12:12:22 -6096.813084 1.3833 MDMin: 39 12:12:23 -6096.810936 1.0980 MDMin: 40 12:12:23 -6096.809520 0.8745 MDMin: 41 12:12:24 -6096.808528 0.7309 MDMin: 42 12:12:24 -6096.806333 0.4363 MDMin: 43 12:12:25 -6096.803783 0.2263 MDMin: 44 12:12:25 -6096.802633 0.1853 MDMin: 45 12:12:26 -6096.801831 0.1674 MDMin: 46 12:12:27 -6096.800100 0.1295 MDMin: 47 12:12:28 -6096.797884 0.1044 MDMin: 48 12:12:28 -6096.796845 0.0768 MDMin: 49 12:12:29 -6096.796198 0.0680 MDMin: 50 12:12:30 -6096.795066 0.0608 MDMin: 51 12:12:31 -6096.793464 0.0565 MDMin: 52 12:12:31 -6096.792551 0.0619 MDMin: 53 12:12:32 -6096.792047 0.0439 MDMin: 54 12:12:33 -6096.791235 0.0401 MDMin: 55 12:12:34 -6096.790060 0.0426 MDMin: 56 12:12:34 -6096.789347 0.0514 MDMin: 57 12:12:35 -6096.788954 0.0388 MDMin: 58 12:12:36 -6096.788500 0.0394 MDMin: 59 12:12:37 -6096.787747 0.0407 MDMin: 60 12:12:37 -6096.787190 0.0460 MDMin: 61 12:12:37 -6096.786910 0.0425 MDMin: 62 12:12:38 -6096.786712 0.0430 MDMin: 63 12:12:38 -6096.786307 0.0443 MDMin: 64 12:12:39 -6096.785958 0.0461 MDMin: 65 12:12:40 -6096.785863 0.0470 MDMin: 66 12:12:41 -6096.785831 0.0476 MDMin: 67 12:12:41 -6096.785822 0.0486 MDMin: 68 12:12:42 -6096.785929 0.0502 MDMin: 69 12:12:42 -6096.786101 0.0511 MDMin: 70 12:12:43 -6096.786241 0.0515 MDMin: 71 12:12:44 -6096.786418 0.0518 MDMin: 72 12:12:44 -6096.786840 0.0518 MDMin: 73 12:12:45 -6096.787346 0.0515 MDMin: 74 12:12:45 -6096.787670 0.0511 MDMin: 75 12:12:46 -6096.787921 0.0508 MDMin: 76 12:12:47 -6096.788524 0.0498 MDMin: 77 12:12:47 -6096.789389 0.0481 MDMin: 78 12:12:48 -6096.789894 0.0471 MDMin: 79 12:12:49 -6096.790212 0.0465 MDMin: 80 12:12:49 -6096.790793 0.0452 MDMin: 81 12:12:49 -6096.790060 0.7644 MDMin: 82 12:12:50 -6096.789678 0.1792 MDMin: 83 12:12:51 -6096.788734 0.1969 MDMin: 84 12:12:52 -6096.788082 0.1675 MDMin: 85 12:12:52 -6096.787606 0.1891 MDMin: 86 12:12:53 -6096.786565 0.2590 MDMin: 87 12:12:54 -6096.785279 0.3889 MDMin: 88 12:12:54 -6096.784439 0.5029 MDMin: 89 12:12:55 -6096.783926 0.5669 MDMin: 90 12:12:55 -6096.783486 0.5916 MDMin: 91 12:12:56 -6096.782921 0.5332 MDMin: 92 12:12:56 -6096.782449 0.3951 MDMin: 93 12:12:57 -6096.782190 0.3122 MDMin: 94 12:12:58 -6096.782002 0.2541 MDMin: 95 12:12:58 -6096.781716 0.1552 MDMin: 96 12:12:59 -6096.781579 0.1205 MDMin: 97 12:13:00 -6096.781596 0.1151 MDMin: 98 12:13:00 -6096.781649 0.1140 MDMin: 99 12:13:01 -6096.781896 0.1316 MDMin: 100 12:13:01 -6096.782550 0.1704 MDMin: 101 12:13:02 -6096.783111 0.2000 MDMin: 102 12:13:03 -6096.783503 0.2226 MDMin: 103 12:13:03 -6096.784208 0.2688 MDMin: 104 12:13:04 -6096.785470 0.3795 MDMin: 105 12:13:05 -6096.786655 0.5511 MDMin: 106 12:13:05 -6096.787566 0.7290 MDMin: 107 12:13:06 -6096.788551 0.9283 MDMin: 108 12:13:06 -6096.789910 1.0893 MDMin: 109 12:13:07 -6096.791359 0.8852 MDMin: 110 12:13:08 -6096.792478 0.6131 MDMin: 111 12:13:08 -6096.793409 0.4800 MDMin: 112 12:13:09 -6096.794860 0.3277 MDMin: 113 12:13:10 -6096.796559 0.2203 MDMin: 114 12:13:10 -6096.797724 0.1770 MDMin: 115 12:13:11 -6096.798652 0.1515 MDMin: 116 12:13:12 -6096.800349 0.1141 MDMin: 117 12:13:12 -6096.802332 0.1363 MDMin: 118 12:13:12 -6096.803487 0.1125 MDMin: 119 12:13:13 -6096.804286 0.0982 MDMin: 120 12:13:14 -6096.806193 0.0884 MDMin: 121 12:13:14 -6096.808734 0.2173 MDMin: 122 12:13:15 -6096.809999 0.2222 MDMin: 123 12:13:15 -6096.810746 0.0689 MDMin: 124 12:13:16 -6096.812265 0.0663 MDMin: 125 12:13:17 -6096.814502 0.1827 MDMin: 126 12:13:17 -6096.815874 0.2257 MDMin: 127 12:13:17 -6096.816645 0.0651 MDMin: 128 12:13:18 -6096.817857 0.0616 MDMin: 129 12:13:19 -6096.819756 0.1411 MDMin: 130 12:13:19 -6096.821161 0.1927 MDMin: 131 12:13:20 -6096.821978 0.0812 MDMin: 132 12:13:20 -6096.822954 0.0542 MDMin: 133 12:13:21 -6096.824586 0.1048 MDMin: 134 12:13:22 -6096.826041 0.1637 MDMin: 135 12:13:22 -6096.826891 0.0922 MDMin: 136 12:13:23 -6096.827684 0.0552 MDMin: 137 12:13:23 -6096.829141 0.0733 MDMin: 138 12:13:24 -6096.830694 0.1388 MDMin: 139 12:13:25 -6096.831559 0.0985 MDMin: 140 12:13:25 -6096.832183 0.0554 MDMin: 141 12:13:26 -6096.833545 0.0554 MDMin: 142 12:13:27 -6096.835311 0.1056 MDMin: 143 12:13:27 -6096.836222 0.1028 MDMin: 144 12:13:28 -6096.836712 0.0548 MDMin: 145 12:13:29 -6096.837961 0.0545 MDMin: 146 12:13:29 -6096.839850 0.0559 MDMin: 147 12:13:29 -6096.840893 0.0999 MDMin: 148 12:13:30 -6096.841330 0.0531 MDMin: 149 12:13:30 -6096.842086 0.0528 MDMin: 150 12:13:31 -6096.843382 0.0521 MDMin: 151 12:13:31 -6096.844318 0.0851 MDMin: 152 12:13:32 -6096.844761 0.0513 MDMin: 153 12:13:32 -6096.845224 0.0510 MDMin: 154 12:13:33 -6096.846232 0.0503 MDMin: 155 12:13:34 -6096.847341 0.0699 MDMin: 156 12:13:34 -6096.847837 0.0491 MDMin: 157 12:13:35 -6096.848164 0.0489 MDMin: 158 12:13:36 -6096.848990 0.0481 MDMin: 159 12:13:36 -6096.850206 0.0469 MDMin: 160 12:13:37 -6096.850816 0.0600 MDMin: 161 12:13:38 -6096.851101 0.0462 MDMin: 162 12:13:38 -6096.851669 0.0456 MDMin: 163 12:13:39 -6096.852594 0.0446 MDMin: 164 12:13:39 -6096.853187 0.0467 MDMin: 165 12:13:40 -6096.853462 0.0438 MDMin: 166 12:13:40 -6096.853871 0.0434 MDMin: 167 12:13:41 -6096.854598 0.0426 MDMin: 168 12:13:42 -6096.855178 0.0421 MDMin: 169 12:13:42 -6096.855461 0.0418 MDMin: 170 12:13:42 -6096.855738 0.0415 MDMin: 171 12:13:42 -6096.856356 0.0409 MDMin: 172 12:13:43 -6096.857081 0.0401 MDMin: 173 12:13:44 -6096.857410 0.0398 MDMin: 174 12:13:44 -6096.857618 0.0396 MDMin: 175 12:13:45 -6096.858150 0.0390 MDMin: 176 12:13:46 -6096.858957 0.0381 MDMin: 177 12:13:47 -6096.859396 0.0377 MDMin: 178 12:13:47 -6096.859588 0.0376 MDMin: 179 12:13:48 -6096.859983 0.0372 MDMin: 180 12:13:49 -6096.860634 0.0365 MDMin: 181 12:13:49 -6096.861074 0.0361 MDMin: 182 12:13:50 -6096.861276 0.0359 MDMin: 183 12:13:50 -6096.861535 0.0357 MDMin: 184 12:13:51 -6096.862034 0.0352 MDMin: 185 12:13:52 -6096.862516 0.0347 MDMin: 186 12:13:53 -6096.862752 0.0345 MDMin: 187 12:13:53 -6096.862921 0.0344 MDMin: 188 12:13:54 -6096.863369 0.0339 MDMin: 189 12:13:55 -6096.864040 0.0333 MDMin: 190 12:13:55 -6096.864433 0.0329 MDMin: 191 12:13:56 -6096.864595 0.0328 MDMin: 192 12:13:57 -6096.864828 0.0326 MDMin: 193 12:13:57 -6096.865272 0.0321 MDMin: 194 12:13:58 -6096.865686 0.0317 MDMin: 195 12:13:58 -6096.865880 0.0315 MDMin: 196 12:13:59 -6096.866017 0.0314 MDMin: 197 12:14:00 -6096.866391 0.0310 MDMin: 198 12:14:00 -6096.866960 0.0304 MDMin: 199 12:14:01 -6096.867332 0.0301 MDMin: 200 12:14:01 -6096.867468 0.0300 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6097.789386 Iterations: 15 Function evaluations: 30 Formation Energy: 3.673471893391252 Migration Energy: 1.88701241418039 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8799011624005288, 3.6739918453386053] [6, 1.8906456809531846, 3.6736232472489974] [7, 1.88701241418039, 3.673471893391252] [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: [1.8799011624005288, 1.8906456809531846] Fitting Results: (array([ 1.90540464, -3.18793408]), 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: [1.8906456809531846, 1.88701241418039] Fitting Results: (array([1.880833 , 2.11953912]), 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: [1.8799011624005288, 1.8906456809531846, 1.88701241418039] Fitting Results: (array([ 1.89438923, -1.64736571]), array([2.34181381e-05]), 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: [3.6739918453386053, 3.6736232472489974] Fitting Results: (array([3.67311693, 0.10936427]), 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: [3.6736232472489974, 3.673471893391252] Fitting Results: (array([3.67321447, 0.08829531]), 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: [3.6739918453386053, 3.6736232472489974, 3.673471893391252] Fitting Results: (array([3.67316066, 0.10324871]), array([3.69030951e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.8808329998266609, 0.013556230795138235] Vacancy Formation Energy: [3.6732144726568197, 5.381386307767855e-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" 1.8808329998266609 "source-unit" "eV" "source-std-uncert-value" 0.013556230795138235 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "host-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "host-c" { "source-value" 3.165200009942055 "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" [ "W" ] } } { "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" 3.6732144726568197 "source-unit" "eV" "source-std-uncert-value" 5.381386307767855e-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" 3.165200009942055 "source-unit" "angstrom" } "host-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "host-c" { "source-value" 3.165200009942055 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.819999621332236 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165200009942055 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165200009942055 "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" [ "W" ] } } ]