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_Ackland_W__MO_141627196590_004 bcc [3.16520000994] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 19:22:36 -2211.610901 2.1011 MDMin: 1 19:22:37 -2211.817286 1.5519 MDMin: 2 19:22:37 -2211.985761 1.9441 MDMin: 3 19:22:37 -2212.003257 0.8882 MDMin: 4 19:22:37 -2212.014037 0.9338 MDMin: 5 19:22:37 -2212.020789 1.3771 MDMin: 6 19:22:37 -2212.027330 2.2301 MDMin: 7 19:22:37 -2212.031573 2.3776 MDMin: 8 19:22:38 -2212.035247 0.8477 MDMin: 9 19:22:38 -2212.037844 0.3722 MDMin: 10 19:22:38 -2212.040354 0.2969 MDMin: 11 19:22:38 -2212.044691 0.2273 MDMin: 12 19:22:38 -2212.048388 0.2379 MDMin: 13 19:22:38 -2212.050536 0.2147 MDMin: 14 19:22:38 -2212.052529 0.2091 MDMin: 15 19:22:38 -2212.056174 0.1948 MDMin: 16 19:22:38 -2212.059443 0.1808 MDMin: 17 19:22:38 -2212.061018 0.1757 MDMin: 18 19:22:39 -2212.062083 0.1703 MDMin: 19 19:22:39 -2212.064443 0.1590 MDMin: 20 19:22:39 -2212.066888 0.1387 MDMin: 21 19:22:39 -2212.067709 0.1287 MDMin: 22 19:22:39 -2212.068141 0.1229 MDMin: 23 19:22:39 -2212.068792 0.1141 MDMin: 24 19:22:39 -2212.069597 0.1009 MDMin: 25 19:22:40 -2212.069966 0.0984 MDMin: 26 19:22:40 -2212.070126 0.0881 MDMin: 27 19:22:40 -2212.070351 0.0816 MDMin: 28 19:22:40 -2212.070621 0.0703 MDMin: 29 19:22:40 -2212.070450 0.6075 MDMin: 30 19:22:40 -2212.068792 0.5991 MDMin: 31 19:22:40 -2212.065734 0.6169 MDMin: 32 19:22:40 -2212.063669 0.6819 MDMin: 33 19:22:40 -2212.062135 0.7971 MDMin: 34 19:22:41 -2212.060080 0.8683 MDMin: 35 19:22:41 -2212.057575 0.9045 MDMin: 36 19:22:41 -2212.055649 1.0416 MDMin: 37 19:22:41 -2212.053957 1.1810 MDMin: 38 19:22:41 -2212.051897 1.3793 MDMin: 39 19:22:41 -2212.049755 1.0832 MDMin: 40 19:22:41 -2212.048331 0.8704 MDMin: 41 19:22:42 -2212.047314 0.7292 MDMin: 42 19:22:42 -2212.045100 0.4437 MDMin: 43 19:22:42 -2212.042570 0.2753 MDMin: 44 19:22:42 -2212.041441 0.1941 MDMin: 45 19:22:42 -2212.040634 0.1760 MDMin: 46 19:22:42 -2212.038801 0.1358 MDMin: 47 19:22:43 -2212.036463 0.1386 MDMin: 48 19:22:43 -2212.035440 0.1144 MDMin: 49 19:22:43 -2212.034793 0.0666 MDMin: 50 19:22:43 -2212.033611 0.0631 MDMin: 51 19:22:43 -2212.031960 0.0888 MDMin: 52 19:22:43 -2212.031014 0.0966 MDMin: 53 19:22:44 -2212.030485 0.0555 MDMin: 54 19:22:44 -2212.029719 0.0539 MDMin: 55 19:22:44 -2212.028591 0.0691 MDMin: 56 19:22:44 -2212.027822 0.0896 MDMin: 57 19:22:44 -2212.027387 0.0492 MDMin: 58 19:22:44 -2212.026971 0.0467 MDMin: 59 19:22:44 -2212.026261 0.0485 MDMin: 60 19:22:44 -2212.025655 0.0845 MDMin: 61 19:22:44 -2212.025350 0.0641 MDMin: 62 19:22:45 -2212.025155 0.0437 MDMin: 63 19:22:45 -2212.024773 0.0450 MDMin: 64 19:22:45 -2212.024429 0.0816 MDMin: 65 19:22:45 -2212.024331 0.0775 MDMin: 66 19:22:45 -2212.024298 0.0483 MDMin: 67 19:22:45 -2212.024289 0.0493 MDMin: 68 19:22:45 -2212.024401 0.0604 MDMin: 69 19:22:45 -2212.024569 0.0711 MDMin: 70 19:22:45 -2212.024698 0.0521 MDMin: 71 19:22:46 -2212.024901 0.0524 MDMin: 72 19:22:46 -2212.025346 0.0524 MDMin: 73 19:22:46 -2212.025791 0.0662 MDMin: 74 19:22:46 -2212.026074 0.0517 MDMin: 75 19:22:46 -2212.026328 0.0513 MDMin: 76 19:22:47 -2212.026991 0.0502 MDMin: 77 19:22:47 -2212.027901 0.0624 MDMin: 78 19:22:47 -2212.028372 0.0582 MDMin: 79 19:22:47 -2212.028684 0.0467 MDMin: 80 19:22:47 -2212.029268 0.0454 MDMin: 81 19:22:47 -2212.028199 0.7871 MDMin: 82 19:22:48 -2212.027810 0.1786 MDMin: 83 19:22:48 -2212.026807 0.2056 MDMin: 84 19:22:48 -2212.026142 0.1751 MDMin: 85 19:22:48 -2212.025675 0.1981 MDMin: 86 19:22:48 -2212.024675 0.2767 MDMin: 87 19:22:48 -2212.023437 0.4155 MDMin: 88 19:22:49 -2212.022616 0.5336 MDMin: 89 19:22:49 -2212.022133 0.5879 MDMin: 90 19:22:49 -2212.021741 0.5935 MDMin: 91 19:22:49 -2212.021240 0.5046 MDMin: 92 19:22:49 -2212.020829 0.3522 MDMin: 93 19:22:50 -2212.020623 0.2769 MDMin: 94 19:22:50 -2212.020481 0.2263 MDMin: 95 19:22:50 -2212.020291 0.1389 MDMin: 96 19:22:50 -2212.020295 0.1614 MDMin: 97 19:22:50 -2212.020402 0.1154 MDMin: 98 19:22:50 -2212.020522 0.1127 MDMin: 99 19:22:51 -2212.020943 0.1308 MDMin: 100 19:22:51 -2212.021883 0.1620 MDMin: 101 19:22:51 -2212.022593 0.1854 MDMin: 102 19:22:51 -2212.023058 0.2026 MDMin: 103 19:22:51 -2212.023979 0.2425 MDMin: 104 19:22:51 -2212.025555 0.3365 MDMin: 105 19:22:52 -2212.026911 0.4728 MDMin: 106 19:22:52 -2212.027901 0.6107 MDMin: 107 19:22:52 -2212.028984 0.7759 MDMin: 108 19:22:52 -2212.030514 0.9623 MDMin: 109 19:22:52 -2212.032132 0.9308 MDMin: 110 19:22:52 -2212.033385 0.6958 MDMin: 111 19:22:53 -2212.034371 0.5365 MDMin: 112 19:22:53 -2212.035766 0.3822 MDMin: 113 19:22:53 -2212.037501 0.2651 MDMin: 114 19:22:53 -2212.038796 0.2145 MDMin: 115 19:22:53 -2212.039808 0.1864 MDMin: 116 19:22:53 -2212.041290 0.1541 MDMin: 117 19:22:53 -2212.043079 0.2224 MDMin: 118 19:22:53 -2212.044394 0.2153 MDMin: 119 19:22:54 -2212.045399 0.1403 MDMin: 120 19:22:54 -2212.046769 0.1383 MDMin: 121 19:22:54 -2212.048453 0.2564 MDMin: 122 19:22:54 -2212.049753 0.2511 MDMin: 123 19:22:54 -2212.050736 0.1654 MDMin: 124 19:22:54 -2212.051970 0.1401 MDMin: 125 19:22:54 -2212.053519 0.2471 MDMin: 126 19:22:54 -2212.054772 0.2424 MDMin: 127 19:22:55 -2212.055709 0.1606 MDMin: 128 19:22:55 -2212.056831 0.1231 MDMin: 129 19:22:55 -2212.058256 0.2117 MDMin: 130 19:22:55 -2212.059427 0.2038 MDMin: 131 19:22:55 -2212.060282 0.1287 MDMin: 132 19:22:55 -2212.061312 0.0999 MDMin: 133 19:22:55 -2212.062630 0.1630 MDMin: 134 19:22:56 -2212.063685 0.1497 MDMin: 135 19:22:56 -2212.064434 0.0900 MDMin: 136 19:22:56 -2212.065391 0.0838 MDMin: 137 19:22:56 -2212.066620 0.1106 MDMin: 138 19:22:56 -2212.067539 0.1139 MDMin: 139 19:22:56 -2212.068172 0.0703 MDMin: 140 19:22:56 -2212.069097 0.0645 MDMin: 141 19:22:56 -2212.070269 0.1078 MDMin: 142 19:22:57 -2212.071042 0.0974 MDMin: 143 19:22:57 -2212.071555 0.0542 MDMin: 144 19:22:57 -2212.072523 0.0550 MDMin: 145 19:22:57 -2212.073752 0.1010 MDMin: 146 19:22:57 -2212.074406 0.0804 MDMin: 147 19:22:57 -2212.074810 0.0561 MDMin: 148 19:22:57 -2212.075818 0.0562 MDMin: 149 19:22:57 -2212.077306 0.0742 MDMin: 150 19:22:58 -2212.077989 0.0825 MDMin: 151 19:22:58 -2212.078347 0.0557 MDMin: 152 19:22:58 -2212.079065 0.0554 MDMin: 153 19:22:58 -2212.080227 0.0546 MDMin: 154 19:22:58 -2212.080933 0.0603 MDMin: 155 19:22:58 -2212.081265 0.0538 MDMin: 156 19:22:58 -2212.081894 0.0533 MDMin: 157 19:22:59 -2212.082912 0.0523 MDMin: 158 19:22:59 -2212.083569 0.0517 MDMin: 159 19:22:59 -2212.083891 0.0514 MDMin: 160 19:22:59 -2212.084404 0.0509 MDMin: 161 19:22:59 -2212.085260 0.0499 MDMin: 162 19:22:59 -2212.085897 0.0492 MDMin: 163 19:22:59 -2212.086228 0.0489 MDMin: 164 19:23:00 -2212.086621 0.0485 MDMin: 165 19:23:00 -2212.087347 0.0476 MDMin: 166 19:23:00 -2212.088028 0.0468 MDMin: 167 19:23:00 -2212.088386 0.0464 MDMin: 168 19:23:00 -2212.088670 0.0461 MDMin: 169 19:23:00 -2212.089334 0.0453 MDMin: 170 19:23:00 -2212.090204 0.0442 MDMin: 171 19:23:00 -2212.090643 0.0438 MDMin: 172 19:23:01 -2212.090879 0.0435 MDMin: 173 19:23:01 -2212.091447 0.0429 MDMin: 174 19:23:01 -2212.092313 0.0418 MDMin: 175 19:23:01 -2212.092836 0.0413 MDMin: 176 19:23:01 -2212.093072 0.0411 MDMin: 177 19:23:01 -2212.093433 0.0407 MDMin: 178 19:23:01 -2212.094068 0.0400 MDMin: 179 19:23:02 -2212.094597 0.0395 MDMin: 180 19:23:02 -2212.094861 0.0392 MDMin: 181 19:23:02 -2212.095100 0.0390 MDMin: 182 19:23:02 -2212.095627 0.0384 MDMin: 183 19:23:02 -2212.096269 0.0377 MDMin: 184 19:23:02 -2212.096589 0.0374 MDMin: 185 19:23:02 -2212.096771 0.0373 MDMin: 186 19:23:03 -2212.097237 0.0368 MDMin: 187 19:23:03 -2212.097946 0.0360 MDMin: 188 19:23:03 -2212.098381 0.0356 MDMin: 189 19:23:03 -2212.098561 0.0355 MDMin: 190 19:23:03 -2212.098801 0.0352 MDMin: 191 19:23:03 -2212.099274 0.0347 MDMin: 192 19:23:04 -2212.099739 0.0343 MDMin: 193 19:23:04 -2212.099956 0.0341 MDMin: 194 19:23:04 -2212.100102 0.0339 MDMin: 195 19:23:04 -2212.100502 0.0335 MDMin: 196 19:23:04 -2212.101118 0.0328 MDMin: 197 19:23:04 -2212.101529 0.0329 MDMin: 198 19:23:04 -2212.101677 0.0323 MDMin: 199 19:23:04 -2212.101802 0.0321 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2213.026433 Iterations: 14 Function evaluations: 28 Formation Energy: 3.67399128927 Migration Energy: 1.88952871843 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 19:23:07 -3833.230767 2.1017 MDMin: 1 19:23:07 -3833.437168 1.5523 MDMin: 2 19:23:08 -3833.606075 1.9453 MDMin: 3 19:23:08 -3833.623867 0.8889 MDMin: 4 19:23:08 -3833.634940 0.9444 MDMin: 5 19:23:09 -3833.641817 1.3935 MDMin: 6 19:23:09 -3833.648363 2.2380 MDMin: 7 19:23:09 -3833.652605 2.3754 MDMin: 8 19:23:09 -3833.656257 0.8569 MDMin: 9 19:23:10 -3833.658836 0.3711 MDMin: 10 19:23:10 -3833.661280 0.2976 MDMin: 11 19:23:10 -3833.665565 0.2281 MDMin: 12 19:23:10 -3833.669239 0.2221 MDMin: 13 19:23:11 -3833.671344 0.2138 MDMin: 14 19:23:11 -3833.673217 0.2084 MDMin: 15 19:23:11 -3833.676855 0.1937 MDMin: 16 19:23:11 -3833.680229 0.1790 MDMin: 17 19:23:12 -3833.681798 0.1737 MDMin: 18 19:23:12 -3833.682846 0.1682 MDMin: 19 19:23:12 -3833.685030 0.1574 MDMin: 20 19:23:12 -3833.687290 0.1396 MDMin: 21 19:23:13 -3833.688154 0.1304 MDMin: 22 19:23:13 -3833.688630 0.1246 MDMin: 23 19:23:13 -3833.689369 0.1156 MDMin: 24 19:23:14 -3833.690257 0.1027 MDMin: 25 19:23:14 -3833.690680 0.0944 MDMin: 26 19:23:14 -3833.690884 0.0902 MDMin: 27 19:23:14 -3833.691162 0.0841 MDMin: 28 19:23:14 -3833.691515 0.0741 MDMin: 29 19:23:15 -3833.691698 0.0668 MDMin: 30 19:23:15 -3833.690165 0.6026 MDMin: 31 19:23:15 -3833.688440 0.5991 MDMin: 32 19:23:15 -3833.684515 0.5833 MDMin: 33 19:23:15 -3833.681707 0.7956 MDMin: 34 19:23:16 -3833.680095 0.8614 MDMin: 35 19:23:16 -3833.678823 0.8922 MDMin: 36 19:23:16 -3833.676390 0.9555 MDMin: 37 19:23:17 -3833.673656 1.1335 MDMin: 38 19:23:17 -3833.671723 1.3770 MDMin: 39 19:23:17 -3833.670209 1.3164 MDMin: 40 19:23:17 -3833.668836 1.0400 MDMin: 41 19:23:17 -3833.667358 0.7817 MDMin: 42 19:23:18 -3833.665868 0.5684 MDMin: 43 19:23:18 -3833.664581 0.4293 MDMin: 44 19:23:18 -3833.663350 0.3271 MDMin: 45 19:23:18 -3833.661946 0.2372 MDMin: 46 19:23:18 -3833.660601 0.1748 MDMin: 47 19:23:19 -3833.659519 0.1472 MDMin: 48 19:23:19 -3833.658495 0.1262 MDMin: 49 19:23:19 -3833.657263 0.1028 MDMin: 50 19:23:20 -3833.656100 0.0831 MDMin: 51 19:23:20 -3833.655220 0.0702 MDMin: 52 19:23:20 -3833.654403 0.0622 MDMin: 53 19:23:20 -3833.653346 0.0567 MDMin: 54 19:23:20 -3833.652349 0.0520 MDMin: 55 19:23:21 -3833.651644 0.0489 MDMin: 56 19:23:21 -3833.651031 0.0463 MDMin: 57 19:23:21 -3833.650188 0.0429 MDMin: 58 19:23:22 -3833.649370 0.0485 MDMin: 59 19:23:22 -3833.648828 0.0421 MDMin: 60 19:23:22 -3833.648407 0.0395 MDMin: 61 19:23:22 -3833.647815 0.0405 MDMin: 62 19:23:22 -3833.647216 0.0464 MDMin: 63 19:23:22 -3833.646848 0.0436 MDMin: 64 19:23:22 -3833.646600 0.0431 MDMin: 65 19:23:23 -3833.646269 0.0441 MDMin: 66 19:23:23 -3833.645943 0.0454 MDMin: 67 19:23:23 -3833.645774 0.0463 MDMin: 68 19:23:23 -3833.645687 0.0470 MDMin: 69 19:23:23 -3833.645610 0.0480 MDMin: 70 19:23:23 -3833.645595 0.0494 MDMin: 71 19:23:24 -3833.645658 0.0505 MDMin: 72 19:23:24 -3833.645742 0.0512 MDMin: 73 19:23:24 -3833.645887 0.0519 MDMin: 74 19:23:24 -3833.646180 0.0525 MDMin: 75 19:23:24 -3833.646496 0.0527 MDMin: 76 19:23:24 -3833.646744 0.0527 MDMin: 77 19:23:24 -3833.647023 0.0525 MDMin: 78 19:23:25 -3833.647532 0.0519 MDMin: 79 19:23:25 -3833.648081 0.0512 MDMin: 80 19:23:25 -3833.648466 0.0505 MDMin: 81 19:23:25 -3833.648796 0.0500 MDMin: 82 19:23:26 -3833.649445 0.0487 MDMin: 83 19:23:26 -3833.650236 0.0470 MDMin: 84 19:23:26 -3833.650734 0.0460 MDMin: 85 19:23:26 -3833.651077 0.0453 MDMin: 86 19:23:26 -3833.651335 0.7671 MDMin: 87 19:23:26 -3833.650913 0.1702 MDMin: 88 19:23:27 -3833.649515 0.2407 MDMin: 89 19:23:27 -3833.648592 0.1994 MDMin: 90 19:23:27 -3833.648024 0.2409 MDMin: 91 19:23:28 -3833.647260 0.3076 MDMin: 92 19:23:28 -3833.646173 0.4260 MDMin: 93 19:23:28 -3833.645257 0.5389 MDMin: 94 19:23:28 -3833.644655 0.5888 MDMin: 95 19:23:28 -3833.644192 0.5833 MDMin: 96 19:23:29 -3833.643664 0.5036 MDMin: 97 19:23:29 -3833.643153 0.3627 MDMin: 98 19:23:29 -3833.642827 0.2773 MDMin: 99 19:23:29 -3833.642594 0.2246 MDMin: 100 19:23:30 -3833.642280 0.1577 MDMin: 101 19:23:30 -3833.642056 0.1256 MDMin: 102 19:23:30 -3833.641989 0.1186 MDMin: 103 19:23:30 -3833.641983 0.1163 MDMin: 104 19:23:30 -3833.642061 0.1332 MDMin: 105 19:23:31 -3833.642319 0.1598 MDMin: 106 19:23:31 -3833.642605 0.1814 MDMin: 107 19:23:31 -3833.642870 0.2005 MDMin: 108 19:23:31 -3833.643332 0.2350 MDMin: 109 19:23:32 -3833.644103 0.3017 MDMin: 110 19:23:32 -3833.644843 0.3887 MDMin: 111 19:23:32 -3833.645480 0.4964 MDMin: 112 19:23:32 -3833.646225 0.6512 MDMin: 113 19:23:32 -3833.647288 0.8787 MDMin: 114 19:23:33 -3833.648460 1.0514 MDMin: 115 19:23:33 -3833.649498 0.9909 MDMin: 116 19:23:33 -3833.650402 0.7589 MDMin: 117 19:23:33 -3833.651363 0.5493 MDMin: 118 19:23:34 -3833.652592 0.3824 MDMin: 119 19:23:34 -3833.653815 0.2820 MDMin: 120 19:23:34 -3833.654840 0.2265 MDMin: 121 19:23:35 -3833.655932 0.1831 MDMin: 122 19:23:35 -3833.657346 0.1494 MDMin: 123 19:23:35 -3833.658701 0.1464 MDMin: 124 19:23:35 -3833.659780 0.1137 MDMin: 125 19:23:36 -3833.660917 0.1000 MDMin: 126 19:23:36 -3833.662399 0.1028 MDMin: 127 19:23:36 -3833.663809 0.1010 MDMin: 128 19:23:37 -3833.664905 0.0845 MDMin: 129 19:23:37 -3833.666008 0.0834 MDMin: 130 19:23:37 -3833.667437 0.0765 MDMin: 131 19:23:37 -3833.668825 0.0792 MDMin: 132 19:23:37 -3833.669899 0.0705 MDMin: 133 19:23:38 -3833.670919 0.0700 MDMin: 134 19:23:38 -3833.672232 0.0658 MDMin: 135 19:23:38 -3833.673561 0.0850 MDMin: 136 19:23:38 -3833.674598 0.0684 MDMin: 137 19:23:38 -3833.675534 0.0624 MDMin: 138 19:23:39 -3833.676731 0.0602 MDMin: 139 19:23:39 -3833.677999 0.0859 MDMin: 140 19:23:39 -3833.678993 0.0715 MDMin: 141 19:23:39 -3833.679853 0.0576 MDMin: 142 19:23:39 -3833.680946 0.0562 MDMin: 143 19:23:39 -3833.682149 0.0813 MDMin: 144 19:23:40 -3833.683091 0.0697 MDMin: 145 19:23:40 -3833.683875 0.0530 MDMin: 146 19:23:40 -3833.684875 0.0515 MDMin: 147 19:23:40 -3833.686010 0.0741 MDMin: 148 19:23:40 -3833.686891 0.0646 MDMin: 149 19:23:40 -3833.687598 0.0493 MDMin: 150 19:23:40 -3833.688514 0.0499 MDMin: 151 19:23:41 -3833.689583 0.0658 MDMin: 152 19:23:41 -3833.690398 0.0578 MDMin: 153 19:23:41 -3833.691028 0.0515 MDMin: 154 19:23:41 -3833.691872 0.0519 MDMin: 155 19:23:41 -3833.692883 0.0574 MDMin: 156 19:23:41 -3833.693629 0.0525 MDMin: 157 19:23:41 -3833.694183 0.0527 MDMin: 158 19:23:42 -3833.694968 0.0528 MDMin: 159 19:23:42 -3833.695932 0.0528 MDMin: 160 19:23:42 -3833.696609 0.0528 MDMin: 161 19:23:42 -3833.697089 0.0527 MDMin: 162 19:23:42 -3833.697836 0.0526 MDMin: 163 19:23:42 -3833.698772 0.0523 MDMin: 164 19:23:42 -3833.699382 0.0520 MDMin: 165 19:23:43 -3833.699789 0.0519 MDMin: 166 19:23:43 -3833.700526 0.0515 MDMin: 167 19:23:43 -3833.701476 0.0508 MDMin: 168 19:23:43 -3833.702029 0.0505 MDMin: 169 19:23:43 -3833.702362 0.0502 MDMin: 170 19:23:43 -3833.703121 0.0496 MDMin: 171 19:23:43 -3833.704190 0.0487 MDMin: 172 19:23:44 -3833.704729 0.0482 MDMin: 173 19:23:44 -3833.705030 0.0480 MDMin: 174 19:23:44 -3833.705623 0.0475 MDMin: 175 19:23:44 -3833.706535 0.0466 MDMin: 176 19:23:44 -3833.707079 0.0460 MDMin: 177 19:23:44 -3833.707360 0.0458 MDMin: 178 19:23:44 -3833.707873 0.0453 MDMin: 179 19:23:45 -3833.708679 0.0444 MDMin: 180 19:23:45 -3833.709198 0.0439 MDMin: 181 19:23:45 -3833.709473 0.0436 MDMin: 182 19:23:45 -3833.709891 0.0432 MDMin: 183 19:23:45 -3833.710581 0.0424 MDMin: 184 19:23:46 -3833.711099 0.0419 MDMin: 185 19:23:46 -3833.711383 0.0416 MDMin: 186 19:23:46 -3833.711702 0.0413 MDMin: 187 19:23:46 -3833.712301 0.0407 MDMin: 188 19:23:47 -3833.712877 0.0401 MDMin: 189 19:23:47 -3833.713187 0.0398 MDMin: 190 19:23:47 -3833.713417 0.0396 MDMin: 191 19:23:47 -3833.713983 0.0390 MDMin: 192 19:23:47 -3833.714755 0.0382 MDMin: 193 19:23:47 -3833.715145 0.0379 MDMin: 194 19:23:48 -3833.715351 0.0377 MDMin: 195 19:23:48 -3833.715783 0.0373 MDMin: 196 19:23:48 -3833.716445 0.0366 MDMin: 197 19:23:48 -3833.716861 0.0363 MDMin: 198 19:23:48 -3833.717074 0.0361 MDMin: 199 19:23:49 -3833.717376 0.0358 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3834.645087 Iterations: 15 Function evaluations: 30 Formation Energy: 3.67361766641 Migration Energy: 1.89121398128 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 19:23:53 -6096.370392 2.1018 MDMin: 1 19:23:53 -6096.576883 1.5520 MDMin: 2 19:23:53 -6096.745780 1.9461 MDMin: 3 19:23:54 -6096.763634 0.8892 MDMin: 4 19:23:54 -6096.774940 0.9490 MDMin: 5 19:23:55 -6096.781881 1.4017 MDMin: 6 19:23:55 -6096.788459 2.2447 MDMin: 7 19:23:55 -6096.792718 2.3711 MDMin: 8 19:23:56 -6096.796369 0.8482 MDMin: 9 19:23:56 -6096.798931 0.3697 MDMin: 10 19:23:56 -6096.801382 0.2956 MDMin: 11 19:23:56 -6096.805627 0.2320 MDMin: 12 19:23:56 -6096.809214 0.2188 MDMin: 13 19:23:57 -6096.811278 0.2133 MDMin: 14 19:23:57 -6096.813167 0.2076 MDMin: 15 19:23:57 -6096.816758 0.1927 MDMin: 16 19:23:57 -6096.820013 0.1780 MDMin: 17 19:23:58 -6096.821535 0.1728 MDMin: 18 19:23:58 -6096.822567 0.1672 MDMin: 19 19:23:58 -6096.824794 0.1560 MDMin: 20 19:23:58 -6096.827100 0.1370 MDMin: 21 19:23:59 -6096.827940 0.1275 MDMin: 22 19:23:59 -6096.828396 0.1217 MDMin: 23 19:23:59 -6096.829100 0.1129 MDMin: 24 19:23:59 -6096.829968 0.1000 MDMin: 25 19:23:59 -6096.830393 0.0915 MDMin: 26 19:24:00 -6096.830596 0.0872 MDMin: 27 19:24:00 -6096.830853 0.0817 MDMin: 28 19:24:00 -6096.831205 0.0721 MDMin: 29 19:24:00 -6096.830867 0.6006 MDMin: 30 19:24:00 -6096.829265 0.5908 MDMin: 31 19:24:01 -6096.826574 0.6283 MDMin: 32 19:24:01 -6096.824682 0.6399 MDMin: 33 19:24:01 -6096.823150 0.7791 MDMin: 34 19:24:01 -6096.821010 0.8861 MDMin: 35 19:24:02 -6096.818578 0.9363 MDMin: 36 19:24:02 -6096.816757 1.0654 MDMin: 37 19:24:02 -6096.815115 1.1973 MDMin: 38 19:24:03 -6096.813043 1.3830 MDMin: 39 19:24:03 -6096.810895 1.0985 MDMin: 40 19:24:03 -6096.809480 0.8749 MDMin: 41 19:24:04 -6096.808489 0.7313 MDMin: 42 19:24:04 -6096.806294 0.4364 MDMin: 43 19:24:04 -6096.803745 0.2262 MDMin: 44 19:24:04 -6096.802595 0.1853 MDMin: 45 19:24:05 -6096.801794 0.1674 MDMin: 46 19:24:05 -6096.800065 0.1296 MDMin: 47 19:24:05 -6096.797853 0.1045 MDMin: 48 19:24:05 -6096.796814 0.0768 MDMin: 49 19:24:05 -6096.796168 0.0680 MDMin: 50 19:24:06 -6096.795037 0.0608 MDMin: 51 19:24:06 -6096.793437 0.0565 MDMin: 52 19:24:06 -6096.792525 0.0620 MDMin: 53 19:24:06 -6096.792021 0.0439 MDMin: 54 19:24:07 -6096.791210 0.0401 MDMin: 55 19:24:07 -6096.790037 0.0426 MDMin: 56 19:24:07 -6096.789325 0.0514 MDMin: 57 19:24:08 -6096.788934 0.0388 MDMin: 58 19:24:08 -6096.788480 0.0395 MDMin: 59 19:24:08 -6096.787730 0.0408 MDMin: 60 19:24:08 -6096.787174 0.0460 MDMin: 61 19:24:08 -6096.786895 0.0426 MDMin: 62 19:24:09 -6096.786698 0.0431 MDMin: 63 19:24:09 -6096.786295 0.0444 MDMin: 64 19:24:09 -6096.785949 0.0462 MDMin: 65 19:24:09 -6096.785856 0.0471 MDMin: 66 19:24:10 -6096.785825 0.0477 MDMin: 67 19:24:10 -6096.785818 0.0487 MDMin: 68 19:24:10 -6096.785928 0.0503 MDMin: 69 19:24:10 -6096.786103 0.0512 MDMin: 70 19:24:11 -6096.786244 0.0516 MDMin: 71 19:24:11 -6096.786422 0.0518 MDMin: 72 19:24:11 -6096.786847 0.0519 MDMin: 73 19:24:11 -6096.787357 0.0515 MDMin: 74 19:24:12 -6096.787682 0.0511 MDMin: 75 19:24:12 -6096.787934 0.0508 MDMin: 76 19:24:12 -6096.788540 0.0498 MDMin: 77 19:24:12 -6096.789407 0.0481 MDMin: 78 19:24:12 -6096.789913 0.0471 MDMin: 79 19:24:13 -6096.790232 0.0465 MDMin: 80 19:24:13 -6096.790814 0.0452 MDMin: 81 19:24:14 -6096.790072 0.7641 MDMin: 82 19:24:14 -6096.789689 0.1792 MDMin: 83 19:24:14 -6096.788745 0.1968 MDMin: 84 19:24:14 -6096.788093 0.1680 MDMin: 85 19:24:15 -6096.787616 0.1896 MDMin: 86 19:24:15 -6096.786576 0.2599 MDMin: 87 19:24:16 -6096.785291 0.3899 MDMin: 88 19:24:16 -6096.784451 0.5037 MDMin: 89 19:24:17 -6096.783938 0.5674 MDMin: 90 19:24:17 -6096.783496 0.5915 MDMin: 91 19:24:17 -6096.782931 0.5322 MDMin: 92 19:24:17 -6096.782458 0.3940 MDMin: 93 19:24:17 -6096.782199 0.3114 MDMin: 94 19:24:18 -6096.782010 0.2533 MDMin: 95 19:24:18 -6096.781722 0.1549 MDMin: 96 19:24:18 -6096.781584 0.1205 MDMin: 97 19:24:18 -6096.781599 0.1152 MDMin: 98 19:24:18 -6096.781650 0.1140 MDMin: 99 19:24:19 -6096.781894 0.1317 MDMin: 100 19:24:19 -6096.782546 0.1706 MDMin: 101 19:24:20 -6096.783105 0.2001 MDMin: 102 19:24:20 -6096.783496 0.2227 MDMin: 103 19:24:20 -6096.784199 0.2691 MDMin: 104 19:24:20 -6096.785459 0.3801 MDMin: 105 19:24:21 -6096.786643 0.5523 MDMin: 106 19:24:21 -6096.787553 0.7306 MDMin: 107 19:24:21 -6096.788537 0.9298 MDMin: 108 19:24:21 -6096.789895 1.0896 MDMin: 109 19:24:21 -6096.791341 0.8829 MDMin: 110 19:24:22 -6096.792458 0.6119 MDMin: 111 19:24:22 -6096.793389 0.4791 MDMin: 112 19:24:22 -6096.794840 0.3270 MDMin: 113 19:24:22 -6096.796539 0.2198 MDMin: 114 19:24:22 -6096.797702 0.1767 MDMin: 115 19:24:23 -6096.798628 0.1512 MDMin: 116 19:24:23 -6096.800327 0.1139 MDMin: 117 19:24:23 -6096.802310 0.1387 MDMin: 118 19:24:23 -6096.803463 0.1143 MDMin: 119 19:24:24 -6096.804260 0.0982 MDMin: 120 19:24:24 -6096.806168 0.0884 MDMin: 121 19:24:24 -6096.808714 0.2192 MDMin: 122 19:24:24 -6096.809979 0.2246 MDMin: 123 19:24:25 -6096.810726 0.0689 MDMin: 124 19:24:25 -6096.812239 0.0663 MDMin: 125 19:24:25 -6096.814472 0.1823 MDMin: 126 19:24:25 -6096.815846 0.2259 MDMin: 127 19:24:26 -6096.816619 0.0658 MDMin: 128 19:24:26 -6096.817823 0.0615 MDMin: 129 19:24:26 -6096.819717 0.1403 MDMin: 130 19:24:26 -6096.821127 0.1926 MDMin: 131 19:24:27 -6096.821946 0.0821 MDMin: 132 19:24:27 -6096.822916 0.0542 MDMin: 133 19:24:27 -6096.824544 0.1039 MDMin: 134 19:24:27 -6096.826008 0.1637 MDMin: 135 19:24:27 -6096.826861 0.0932 MDMin: 136 19:24:27 -6096.827647 0.0552 MDMin: 137 19:24:28 -6096.829104 0.0723 MDMin: 138 19:24:28 -6096.830672 0.1388 MDMin: 139 19:24:28 -6096.831542 0.0998 MDMin: 140 19:24:28 -6096.832160 0.0554 MDMin: 141 19:24:28 -6096.833526 0.0554 MDMin: 142 19:24:29 -6096.835317 0.1044 MDMin: 143 19:24:29 -6096.836241 0.1046 MDMin: 144 19:24:29 -6096.836731 0.0548 MDMin: 145 19:24:29 -6096.837968 0.0545 MDMin: 146 19:24:29 -6096.839839 0.0563 MDMin: 147 19:24:30 -6096.840873 0.0993 MDMin: 148 19:24:30 -6096.841309 0.0531 MDMin: 149 19:24:30 -6096.842073 0.0528 MDMin: 150 19:24:30 -6096.843370 0.0521 MDMin: 151 19:24:30 -6096.844295 0.0848 MDMin: 152 19:24:31 -6096.844734 0.0513 MDMin: 153 19:24:31 -6096.845210 0.0510 MDMin: 154 19:24:31 -6096.846217 0.0503 MDMin: 155 19:24:31 -6096.847281 0.0701 MDMin: 156 19:24:31 -6096.847765 0.0491 MDMin: 157 19:24:32 -6096.848092 0.0489 MDMin: 158 19:24:32 -6096.848936 0.0482 MDMin: 159 19:24:32 -6096.850181 0.0469 MDMin: 160 19:24:32 -6096.850800 0.0614 MDMin: 161 19:24:32 -6096.851085 0.0461 MDMin: 162 19:24:33 -6096.851639 0.0456 MDMin: 163 19:24:33 -6096.852557 0.0446 MDMin: 164 19:24:33 -6096.853162 0.0469 MDMin: 165 19:24:33 -6096.853440 0.0438 MDMin: 166 19:24:33 -6096.853823 0.0434 MDMin: 167 19:24:34 -6096.854538 0.0427 MDMin: 168 19:24:34 -6096.855156 0.0420 MDMin: 169 19:24:34 -6096.855451 0.0417 MDMin: 170 19:24:34 -6096.855692 0.0415 MDMin: 171 19:24:34 -6096.856321 0.0408 MDMin: 172 19:24:35 -6096.857229 0.0398 MDMin: 173 19:24:35 -6096.857664 0.0394 MDMin: 174 19:24:35 -6096.857870 0.0392 MDMin: 175 19:24:36 -6096.858293 0.0388 MDMin: 176 19:24:36 -6096.858987 0.0381 MDMin: 177 19:24:36 -6096.859447 0.0377 MDMin: 178 19:24:36 -6096.859659 0.0375 MDMin: 179 19:24:37 -6096.859952 0.0372 MDMin: 180 19:24:37 -6096.860496 0.0366 MDMin: 181 19:24:37 -6096.860978 0.0362 MDMin: 182 19:24:37 -6096.861215 0.0360 MDMin: 183 19:24:38 -6096.861410 0.0358 MDMin: 184 19:24:38 -6096.861888 0.0353 MDMin: 185 19:24:38 -6096.862539 0.0346 MDMin: 186 19:24:38 -6096.862865 0.0344 MDMin: 187 19:24:39 -6096.863029 0.0342 MDMin: 188 19:24:39 -6096.863413 0.0339 MDMin: 189 19:24:39 -6096.864009 0.0333 MDMin: 190 19:24:39 -6096.864387 0.0329 MDMin: 191 19:24:39 -6096.864556 0.0328 MDMin: 192 19:24:40 -6096.864786 0.0326 MDMin: 193 19:24:40 -6096.865214 0.0322 MDMin: 194 19:24:40 -6096.865608 0.0318 MDMin: 195 19:24:40 -6096.865802 0.0316 MDMin: 196 19:24:41 -6096.865950 0.0315 MDMin: 197 19:24:41 -6096.866314 0.0311 MDMin: 198 19:24:41 -6096.866820 0.0305 MDMin: 199 19:24:41 -6096.867087 0.0303 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6097.789209 Iterations: 15 Function evaluations: 30 Formation Energy: 3.67347026327 Migration Energy: 1.88719113962 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8895287184273002, 3.6739912892735447] [6, 1.8912139812805435, 3.6736176664144296] [7, 1.8871911396163341, 3.673470263272975] [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: [1.8895287184273002, 1.8912139812805435] Fitting Results: (array([ 1.8935289 , -0.50002304]), 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: [1.8912139812805435, 1.8871911396163341] Fitting Results: (array([1.88034914, 2.34680546]), 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: [1.8895287184273002, 1.8912139812805435, 1.8871911396163341] Fitting Results: (array([1.88762045, 0.32630876]), array([6.73750892e-06]), 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: [3.6739912892735447, 3.6736176664144296] Fitting Results: (array([3.67310445, 0.11085513]), 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: [3.6736176664144296, 3.673470263272975] Fitting Results: (array([3.67321956, 0.08599058]), 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: [3.6739912892735447, 3.6736176664144296, 3.673470263272975] Fitting Results: (array([3.67315605, 0.10363785]), array([5.13970286e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.8803491411953166, 0.00727131075122923] Vacancy Formation Energy: [3.673219561867037, 6.375313769345143e-05] FIRE Uncertainty: 5.57982139071e-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" 1.8803491411953166 "source-unit" "eV" "source-std-uncert-value" 0.00727131075122923 } "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" 3.16520000994 "source-unit" "angstrom" } "host-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-c" { "source-value" 3.16520000994 "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" 3.673219561867037 "source-unit" "eV" "source-std-uncert-value" 6.375313769345143e-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" 3.16520000994 "source-unit" "angstrom" } "host-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "host-c" { "source-value" 3.16520000994 "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" -17.819999621332215 "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" 3.16520000994 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16520000994 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16520000994 "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" ] } } ]