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: Ni Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004 fcc [3.52732940018177] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:15:51 -1062.947580 3.8719 MDMin: 1 16:15:52 -1063.889258 1.7945 MDMin: 2 16:15:52 -1064.342967 0.8434 MDMin: 3 16:15:53 -1064.448751 0.3475 MDMin: 4 16:15:53 -1064.514062 0.4594 MDMin: 5 16:15:53 -1064.543252 0.1361 MDMin: 6 16:15:54 -1064.566653 0.1020 MDMin: 7 16:15:55 -1064.584565 0.1130 MDMin: 8 16:15:56 -1064.588777 0.1245 MDMin: 9 16:15:56 -1064.596778 0.0648 MDMin: 10 16:15:57 -1064.602161 0.0795 MDMin: 11 16:15:58 -1064.606138 0.0730 MDMin: 12 16:15:59 -1064.609540 0.0460 MDMin: 13 16:15:59 -1064.612839 0.0505 MDMin: 14 16:16:00 -1064.615959 0.0621 MDMin: 15 16:16:01 -1064.618285 0.0561 MDMin: 16 16:16:02 -1064.620514 0.0393 MDMin: 17 16:16:02 -1064.622665 0.0433 MDMin: 18 16:16:03 -1064.624992 0.0785 MDMin: 19 16:16:03 -1064.626448 0.0858 MDMin: 20 16:16:04 -1064.627271 0.0330 MDMin: 21 16:16:05 -1064.628712 0.0357 MDMin: 22 16:16:05 -1064.630480 0.0802 MDMin: 23 16:16:06 -1064.631356 0.0852 MDMin: 24 16:16:07 -1064.631772 0.0277 MDMin: 25 16:16:08 -1064.632878 0.0265 MDMin: 26 16:16:08 -1064.634460 0.0298 MDMin: 27 16:16:09 -1064.635605 0.0818 MDMin: 28 16:16:09 -1064.635891 0.0242 MDMin: 29 16:16:10 -1064.636408 0.0209 MDMin: 30 16:16:11 -1064.637132 0.0361 MDMin: 31 16:16:12 -1064.637596 0.0457 MDMin: 32 16:16:12 -1064.637805 0.0185 MDMin: 33 16:16:13 -1064.638215 0.0187 MDMin: 34 16:16:13 -1064.638787 0.0251 MDMin: 35 16:16:14 -1064.639135 0.0453 MDMin: 36 16:16:15 -1064.639273 0.0152 MDMin: 37 16:16:15 -1064.639599 0.0142 MDMin: 38 16:16:15 -1064.640086 0.0152 MDMin: 39 16:16:15 -1064.640478 0.0581 MDMin: 40 16:16:16 -1064.640576 0.0124 MDMin: 41 16:16:16 -1064.640699 0.0113 MDMin: 42 16:16:16 -1064.640931 0.0114 MDMin: 43 16:16:16 -1064.641187 0.0264 MDMin: 44 16:16:16 -1064.641288 0.0185 MDMin: 45 16:16:17 -1064.641338 0.0093 MDMin: 46 16:16:17 -1064.641488 0.0094 MDMin: 47 16:16:18 -1064.641695 0.0123 MDMin: 48 16:16:18 -1064.641824 0.0271 MDMin: 49 16:16:19 -1064.641859 0.0076 MDMin: 50 16:16:19 -1064.641962 0.0070 MDMin: 51 16:16:19 -1064.642101 0.0103 MDMin: 52 16:16:20 -1064.642177 0.0185 MDMin: 53 16:16:21 -1064.642198 0.0058 MDMin: 54 16:16:21 -1064.642269 0.0064 MDMin: 55 16:16:22 -1064.642352 0.0105 MDMin: 56 16:16:22 -1064.642385 0.0107 MDMin: 57 16:16:23 -1064.642400 0.0051 MDMin: 58 16:16:24 -1064.642445 0.0046 MDMin: 59 16:16:24 -1064.642507 0.0060 MDMin: 60 16:16:25 -1064.642545 0.0119 MDMin: 61 16:16:26 -1064.642555 0.0040 MDMin: 62 16:16:26 -1064.642586 0.0041 MDMin: 63 16:16:27 -1064.642630 0.0041 MDMin: 64 16:16:27 -1064.642660 0.0099 MDMin: 65 16:16:28 -1064.642667 0.0033 MDMin: 66 16:16:28 -1064.642685 0.0032 MDMin: 67 16:16:29 -1064.642713 0.0029 MDMin: 68 16:16:30 -1064.642741 0.0092 MDMin: 69 16:16:31 -1064.642748 0.0049 MDMin: 70 16:16:31 -1064.642752 0.0026 MDMin: 71 16:16:32 -1064.642764 0.0030 MDMin: 72 16:16:33 -1064.642782 0.0028 MDMin: 73 16:16:34 -1064.642796 0.0079 MDMin: 74 16:16:34 -1064.642799 0.0020 MDMin: 75 16:16:35 -1064.642805 0.0021 MDMin: 76 16:16:36 -1064.642814 0.0019 MDMin: 77 16:16:36 -1064.642823 0.0039 MDMin: 78 16:16:37 -1064.642826 0.0017 MDMin: 79 16:16:38 -1064.642829 0.0018 MDMin: 80 16:16:38 -1064.642836 0.0016 MDMin: 81 16:16:39 -1064.642845 0.0026 MDMin: 82 16:16:39 -1064.642849 0.0026 MDMin: 83 16:16:40 -1064.642850 0.0015 MDMin: 84 16:16:42 -1064.642856 0.0015 MDMin: 85 16:16:42 -1064.642864 0.0015 MDMin: 86 16:16:42 -1064.642870 0.0032 MDMin: 87 16:16:43 -1064.642871 0.0013 MDMin: 88 16:16:44 -1064.642876 0.0012 MDMin: 89 16:16:45 -1064.642883 0.0012 MDMin: 90 16:16:46 -1064.642888 0.0026 MDMin: 91 16:16:47 -1064.642890 0.0010 MDMin: 92 16:16:48 -1064.642893 0.0010 Optimization terminated successfully. Current function value: 1064.636816 Iterations: 15 Function evaluations: 30 Formation Energy: 3.847352451472716 Migration Energy: 0.9775088780613714 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:16:52 -2086.274357 3.8772 MDMin: 1 16:16:53 -2087.217972 1.7948 MDMin: 2 16:16:53 -2087.671626 0.8453 MDMin: 3 16:16:54 -2087.777503 0.3481 MDMin: 4 16:16:56 -2087.842492 0.4603 MDMin: 5 16:16:57 -2087.871696 0.1381 MDMin: 6 16:16:58 -2087.894698 0.1020 MDMin: 7 16:17:00 -2087.910912 0.1055 MDMin: 8 16:17:01 -2087.915327 0.1133 MDMin: 9 16:17:01 -2087.921550 0.0565 MDMin: 10 16:17:02 -2087.926137 0.0670 MDMin: 11 16:17:04 -2087.929455 0.0626 MDMin: 12 16:17:05 -2087.932507 0.0452 MDMin: 13 16:17:05 -2087.935212 0.0475 MDMin: 14 16:17:06 -2087.937937 0.0571 MDMin: 15 16:17:07 -2087.940002 0.0596 MDMin: 16 16:17:07 -2087.942029 0.0386 MDMin: 17 16:17:08 -2087.943809 0.0381 MDMin: 18 16:17:09 -2087.945745 0.0598 MDMin: 19 16:17:10 -2087.947031 0.0761 MDMin: 20 16:17:11 -2087.947851 0.0312 MDMin: 21 16:17:12 -2087.949129 0.0325 MDMin: 22 16:17:13 -2087.950628 0.0611 MDMin: 23 16:17:14 -2087.951536 0.0413 MDMin: 24 16:17:16 -2087.952129 0.0258 MDMin: 25 16:17:16 -2087.953183 0.0278 MDMin: 26 16:17:17 -2087.954489 0.0489 MDMin: 27 16:17:18 -2087.955244 0.0535 MDMin: 28 16:17:20 -2087.955661 0.0228 MDMin: 29 16:17:21 -2087.956506 0.0236 MDMin: 30 16:17:22 -2087.957589 0.0594 MDMin: 31 16:17:23 -2087.958170 0.0530 MDMin: 32 16:17:24 -2087.958456 0.0208 MDMin: 33 16:17:25 -2087.959163 0.0194 MDMin: 34 16:17:26 -2087.960204 0.0324 MDMin: 35 16:17:27 -2087.960930 0.0709 MDMin: 36 16:17:28 -2087.961157 0.0185 MDMin: 37 16:17:29 -2087.961620 0.0170 MDMin: 38 16:17:30 -2087.962341 0.0268 MDMin: 39 16:17:32 -2087.962904 0.0536 MDMin: 40 16:17:32 -2087.963093 0.0163 MDMin: 41 16:17:34 -2087.963374 0.0151 MDMin: 42 16:17:35 -2087.963838 0.0222 MDMin: 43 16:17:36 -2087.964254 0.0399 MDMin: 44 16:17:37 -2087.964427 0.0181 MDMin: 45 16:17:38 -2087.964606 0.0135 MDMin: 46 16:17:40 -2087.964932 0.0160 MDMin: 47 16:17:41 -2087.965293 0.0308 MDMin: 48 16:17:42 -2087.965464 0.0244 MDMin: 49 16:17:43 -2087.965571 0.0120 MDMin: 50 16:17:44 -2087.965825 0.0116 MDMin: 51 16:17:45 -2087.966203 0.0152 MDMin: 52 16:17:47 -2087.966495 0.0414 MDMin: 53 16:17:48 -2087.966575 0.0104 MDMin: 54 16:17:49 -2087.966705 0.0101 MDMin: 55 16:17:50 -2087.966925 0.0120 MDMin: 56 16:17:51 -2087.967127 0.0276 MDMin: 57 16:17:52 -2087.967203 0.0109 MDMin: 58 16:17:53 -2087.967273 0.0089 MDMin: 59 16:17:55 -2087.967419 0.0086 MDMin: 60 16:17:56 -2087.967606 0.0178 MDMin: 61 16:17:57 -2087.967703 0.0196 MDMin: 62 16:17:59 -2087.967742 0.0077 MDMin: 63 16:17:59 -2087.967860 0.0074 MDMin: 64 16:18:00 -2087.968032 0.0098 MDMin: 65 16:18:01 -2087.968159 0.0269 MDMin: 66 16:18:02 -2087.968192 0.0066 MDMin: 67 16:18:04 -2087.968257 0.0063 MDMin: 68 16:18:05 -2087.968361 0.0076 MDMin: 69 16:18:06 -2087.968452 0.0189 MDMin: 70 16:18:07 -2087.968482 0.0058 MDMin: 71 16:18:07 -2087.968513 0.0055 MDMin: 72 16:18:09 -2087.968577 0.0054 MDMin: 73 16:18:10 -2087.968655 0.0118 MDMin: 74 16:18:11 -2087.968692 0.0111 MDMin: 75 16:18:12 -2087.968708 0.0048 MDMin: 76 16:18:13 -2087.968758 0.0046 MDMin: 77 16:18:14 -2087.968830 0.0065 MDMin: 78 16:18:15 -2087.968880 0.0161 MDMin: 79 16:18:16 -2087.968894 0.0041 MDMin: 80 16:18:17 -2087.968927 0.0040 MDMin: 81 16:18:18 -2087.968979 0.0042 MDMin: 82 16:18:19 -2087.969031 0.0127 MDMin: 83 16:18:20 -2087.969045 0.0059 MDMin: 84 16:18:21 -2087.969054 0.0034 MDMin: 85 16:18:22 -2087.969080 0.0034 MDMin: 86 16:18:23 -2087.969120 0.0036 MDMin: 87 16:18:25 -2087.969156 0.0115 MDMin: 88 16:18:26 -2087.969165 0.0035 MDMin: 89 16:18:27 -2087.969172 0.0029 MDMin: 90 16:18:29 -2087.969191 0.0032 MDMin: 91 16:18:30 -2087.969221 0.0030 MDMin: 92 16:18:31 -2087.969259 0.0048 MDMin: 93 16:18:32 -2087.969287 0.0131 MDMin: 94 16:18:33 -2087.969292 0.0029 MDMin: 95 16:18:34 -2087.969303 0.0031 MDMin: 96 16:18:35 -2087.969318 0.0042 MDMin: 97 16:18:36 -2087.969328 0.0053 MDMin: 98 16:18:36 -2087.969332 0.0021 MDMin: 99 16:18:37 -2087.969341 0.0020 MDMin: 100 16:18:38 -2087.969353 0.0045 MDMin: 101 16:18:39 -2087.969361 0.0068 MDMin: 102 16:18:40 -2087.969364 0.0019 MDMin: 103 16:18:41 -2087.969371 0.0018 MDMin: 104 16:18:42 -2087.969382 0.0030 MDMin: 105 16:18:43 -2087.969389 0.0046 MDMin: 106 16:18:45 -2087.969391 0.0017 MDMin: 107 16:18:46 -2087.969398 0.0017 MDMin: 108 16:18:46 -2087.969408 0.0017 MDMin: 109 16:18:47 -2087.969418 0.0048 MDMin: 110 16:18:48 -2087.969421 0.0018 MDMin: 111 16:18:49 -2087.969422 0.0015 MDMin: 112 16:18:50 -2087.969428 0.0019 MDMin: 113 16:18:51 -2087.969436 0.0015 MDMin: 114 16:18:52 -2087.969445 0.0040 MDMin: 115 16:18:53 -2087.969448 0.0021 MDMin: 116 16:18:54 -2087.969449 0.0012 MDMin: 117 16:18:54 -2087.969454 0.0012 MDMin: 118 16:18:55 -2087.969460 0.0015 MDMin: 119 16:18:56 -2087.969465 0.0034 MDMin: 120 16:18:57 -2087.969467 0.0011 MDMin: 121 16:18:58 -2087.969470 0.0011 MDMin: 122 16:18:59 -2087.969476 0.0011 MDMin: 123 16:19:00 -2087.969482 0.0028 MDMin: 124 16:19:01 -2087.969483 0.0010 MDMin: 125 16:19:02 -2087.969485 0.0010 Optimization terminated successfully. Current function value: 2087.963349 Iterations: 15 Function evaluations: 30 Formation Energy: 3.845523053375473 Migration Energy: 0.98084184454774 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:19:07 -3612.877741 3.8794 MDMin: 1 16:19:08 -3613.822224 1.7945 MDMin: 2 16:19:09 -3614.275853 0.8460 MDMin: 3 16:19:10 -3614.381817 0.3483 MDMin: 4 16:19:11 -3614.446807 0.4607 MDMin: 5 16:19:12 -3614.475947 0.1388 MDMin: 6 16:19:13 -3614.498972 0.1018 MDMin: 7 16:19:14 -3614.515270 0.1041 MDMin: 8 16:19:15 -3614.519556 0.1130 MDMin: 9 16:19:16 -3614.525757 0.0576 MDMin: 10 16:19:17 -3614.530177 0.0662 MDMin: 11 16:19:18 -3614.533342 0.0619 MDMin: 12 16:19:18 -3614.536163 0.0439 MDMin: 13 16:19:19 -3614.538716 0.0470 MDMin: 14 16:19:20 -3614.541204 0.0570 MDMin: 15 16:19:22 -3614.543068 0.0567 MDMin: 16 16:19:23 -3614.544816 0.0368 MDMin: 17 16:19:24 -3614.546450 0.0345 MDMin: 18 16:19:26 -3614.548221 0.0583 MDMin: 19 16:19:27 -3614.549318 0.0703 MDMin: 20 16:19:28 -3614.549984 0.0275 MDMin: 21 16:19:29 -3614.551134 0.0284 MDMin: 22 16:19:30 -3614.552503 0.0564 MDMin: 23 16:19:31 -3614.553262 0.0528 MDMin: 24 16:19:32 -3614.553716 0.0236 MDMin: 25 16:19:32 -3614.554661 0.0240 MDMin: 26 16:19:33 -3614.555928 0.0492 MDMin: 27 16:19:34 -3614.556650 0.0610 MDMin: 28 16:19:35 -3614.556971 0.0208 MDMin: 29 16:19:36 -3614.557774 0.0197 MDMin: 30 16:19:37 -3614.558982 0.0209 MDMin: 31 16:19:38 -3614.559937 0.0616 MDMin: 32 16:19:40 -3614.560212 0.0175 MDMin: 33 16:19:42 -3614.560588 0.0166 MDMin: 34 16:19:43 -3614.561246 0.0189 MDMin: 35 16:19:45 -3614.561866 0.0437 MDMin: 36 16:19:46 -3614.562139 0.0191 MDMin: 37 16:19:48 -3614.562368 0.0151 MDMin: 38 16:19:49 -3614.562856 0.0151 MDMin: 39 16:19:51 -3614.563482 0.0265 MDMin: 40 16:19:52 -3614.563803 0.0349 MDMin: 41 16:19:54 -3614.563953 0.0140 MDMin: 42 16:19:55 -3614.564377 0.0144 MDMin: 43 16:19:56 -3614.565046 0.0122 MDMin: 44 16:19:57 -3614.565869 0.0201 MDMin: 45 16:19:57 -3614.566248 0.0590 MDMin: 46 16:19:59 -3614.566349 0.0107 MDMin: 47 16:19:59 -3614.566734 0.0135 MDMin: 48 16:20:00 -3614.567031 0.0239 MDMin: 49 16:20:01 -3614.567151 0.0105 MDMin: 50 16:20:02 -3614.567350 0.0102 MDMin: 51 16:20:03 -3614.567653 0.0119 MDMin: 52 16:20:04 -3614.567897 0.0200 MDMin: 53 16:20:04 -3614.568002 0.0098 MDMin: 54 16:20:06 -3614.568159 0.0092 MDMin: 55 16:20:07 -3614.568395 0.0111 MDMin: 56 16:20:08 -3614.568589 0.0165 MDMin: 57 16:20:09 -3614.568681 0.0089 MDMin: 58 16:20:10 -3614.568803 0.0084 MDMin: 59 16:20:11 -3614.568981 0.0105 MDMin: 60 16:20:12 -3614.569127 0.0158 MDMin: 61 16:20:13 -3614.569207 0.0080 MDMin: 62 16:20:14 -3614.569306 0.0079 MDMin: 63 16:20:15 -3614.569450 0.0091 MDMin: 64 16:20:16 -3614.569573 0.0135 MDMin: 65 16:20:17 -3614.569644 0.0074 MDMin: 66 16:20:18 -3614.569729 0.0075 MDMin: 67 16:20:19 -3614.569851 0.0080 MDMin: 68 16:20:20 -3614.569959 0.0108 MDMin: 69 16:20:21 -3614.570022 0.0069 MDMin: 70 16:20:22 -3614.570095 0.0070 MDMin: 71 16:20:23 -3614.570199 0.0074 MDMin: 72 16:20:24 -3614.570294 0.0090 MDMin: 73 16:20:26 -3614.570351 0.0066 MDMin: 74 16:20:27 -3614.570412 0.0065 MDMin: 75 16:20:28 -3614.570502 0.0067 MDMin: 76 16:20:29 -3614.570586 0.0076 MDMin: 77 16:20:30 -3614.570637 0.0062 MDMin: 78 16:20:31 -3614.570688 0.0060 MDMin: 79 16:20:31 -3614.570765 0.0061 MDMin: 80 16:20:32 -3614.570841 0.0068 MDMin: 81 16:20:33 -3614.570887 0.0059 MDMin: 82 16:20:34 -3614.570929 0.0056 MDMin: 83 16:20:35 -3614.570995 0.0054 MDMin: 84 16:20:36 -3614.571065 0.0062 MDMin: 85 16:20:37 -3614.571106 0.0057 MDMin: 86 16:20:38 -3614.571140 0.0052 MDMin: 87 16:20:39 -3614.571197 0.0049 MDMin: 88 16:20:40 -3614.571263 0.0057 MDMin: 89 16:20:41 -3614.571302 0.0057 MDMin: 90 16:20:42 -3614.571328 0.0047 MDMin: 91 16:20:43 -3614.571378 0.0045 MDMin: 92 16:20:43 -3614.571445 0.0049 MDMin: 93 16:20:45 -3614.571486 0.0061 MDMin: 94 16:20:45 -3614.571505 0.0043 MDMin: 95 16:20:46 -3614.571550 0.0041 MDMin: 96 16:20:47 -3614.571620 0.0042 MDMin: 97 16:20:48 -3614.571679 0.0075 MDMin: 98 16:20:49 -3614.571696 0.0039 MDMin: 99 16:20:50 -3614.571716 0.0038 MDMin: 100 16:20:51 -3614.571758 0.0037 MDMin: 101 16:20:52 -3614.571809 0.0049 MDMin: 102 16:20:53 -3614.571833 0.0047 MDMin: 103 16:20:53 -3614.571844 0.0035 MDMin: 104 16:20:54 -3614.571878 0.0033 MDMin: 105 16:20:55 -3614.571929 0.0033 MDMin: 106 16:20:56 -3614.571970 0.0066 MDMin: 107 16:20:57 -3614.571981 0.0031 MDMin: 108 16:20:57 -3614.571995 0.0030 MDMin: 109 16:20:58 -3614.572023 0.0030 MDMin: 110 16:20:59 -3614.572058 0.0040 MDMin: 111 16:21:00 -3614.572074 0.0038 MDMin: 112 16:21:01 -3614.572081 0.0028 MDMin: 113 16:21:02 -3614.572104 0.0027 MDMin: 114 16:21:03 -3614.572138 0.0026 MDMin: 115 16:21:04 -3614.572165 0.0054 MDMin: 116 16:21:05 -3614.572173 0.0025 MDMin: 117 16:21:06 -3614.572183 0.0024 MDMin: 118 16:21:07 -3614.572202 0.0024 MDMin: 119 16:21:08 -3614.572224 0.0034 MDMin: 120 16:21:09 -3614.572234 0.0026 MDMin: 121 16:21:10 -3614.572239 0.0022 MDMin: 122 16:21:10 -3614.572254 0.0022 MDMin: 123 16:21:11 -3614.572278 0.0022 MDMin: 124 16:21:12 -3614.572303 0.0038 MDMin: 125 16:21:13 -3614.572310 0.0025 MDMin: 126 16:21:14 -3614.572314 0.0021 MDMin: 127 16:21:15 -3614.572326 0.0020 MDMin: 128 16:21:16 -3614.572345 0.0018 MDMin: 129 16:21:17 -3614.572360 0.0037 MDMin: 130 16:21:18 -3614.572364 0.0017 MDMin: 131 16:21:18 -3614.572369 0.0018 MDMin: 132 16:21:19 -3614.572379 0.0017 MDMin: 133 16:21:20 -3614.572393 0.0021 MDMin: 134 16:21:21 -3614.572400 0.0025 MDMin: 135 16:21:22 -3614.572402 0.0016 MDMin: 136 16:21:22 -3614.572411 0.0017 MDMin: 137 16:21:23 -3614.572424 0.0015 MDMin: 138 16:21:24 -3614.572432 0.0028 MDMin: 139 16:21:25 -3614.572435 0.0015 MDMin: 140 16:21:26 -3614.572441 0.0015 MDMin: 141 16:21:27 -3614.572452 0.0014 MDMin: 142 16:21:28 -3614.572466 0.0024 MDMin: 143 16:21:29 -3614.572472 0.0037 MDMin: 144 16:21:30 -3614.572473 0.0016 MDMin: 145 16:21:31 -3614.572480 0.0014 MDMin: 146 16:21:32 -3614.572487 0.0023 MDMin: 147 16:21:33 -3614.572491 0.0019 MDMin: 148 16:21:34 -3614.572492 0.0013 MDMin: 149 16:21:34 -3614.572497 0.0012 MDMin: 150 16:21:36 -3614.572505 0.0013 MDMin: 151 16:21:37 -3614.572511 0.0030 MDMin: 152 16:21:38 -3614.572513 0.0012 MDMin: 153 16:21:39 -3614.572516 0.0011 MDMin: 154 16:21:40 -3614.572521 0.0013 MDMin: 155 16:21:41 -3614.572525 0.0021 MDMin: 156 16:21:42 -3614.572527 0.0012 MDMin: 157 16:21:43 -3614.572529 0.0011 MDMin: 158 16:21:44 -3614.572533 0.0012 MDMin: 159 16:21:45 -3614.572538 0.0014 MDMin: 160 16:21:46 -3614.572540 0.0013 MDMin: 161 16:21:46 -3614.572541 0.0010 MDMin: 162 16:21:47 -3614.572545 0.0010 MDMin: 163 16:21:47 -3614.572550 0.0014 MDMin: 164 16:21:48 -3614.572557 0.0014 MDMin: 165 16:21:49 -3614.572559 0.0014 MDMin: 166 16:21:50 -3614.572560 0.0009 Optimization terminated successfully. Current function value: 3614.566374 Iterations: 16 Function evaluations: 32 Formation Energy: 3.844969616313847 Migration Energy: 0.9824898028182361 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9775088780613714, 3.847352451472716] [5, 0.98084184454774, 3.845523053375473] [6, 0.9824898028182361, 3.844969616313847] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9775088780613714, 0.98084184454774] Fitting Results: (array([ 0.98433873, -0.43711036]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.98084184454774, 0.9824898028182361] Fitting Results: (array([ 0.98475348, -0.48895465]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9775088780613714, 0.98084184454774, 0.9824898028182361] Fitting Results: (array([ 0.98452114, -0.45029426]), array([9.32339414e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.847352451472716, 3.845523053375473] Fitting Results: (array([3.84360368, 0.23992106]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.845523053375473, 3.844969616313847] Fitting Results: (array([3.8442094, 0.1642066]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.847352451472716, 3.845523053375473, 3.844969616313847] Fitting Results: (array([3.84387009, 0.22066703]), array([1.98851929e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9847534817612251, 0.0002323408141747807] Vacancy Formation Energy: [3.8442094005698566, 0.00033931525750086067] 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" 0.9847534817612251 "source-unit" "eV" "source-std-uncert-value" 0.0002323408141747807 } "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" [ "fcc" ] } "host-a" { "source-value" 3.52732940018177 "source-unit" "angstrom" } "host-b" { "source-value" 3.52732940018177 "source-unit" "angstrom" } "host-c" { "source-value" 3.52732940018177 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 3.8442094005698566 "source-unit" "eV" "source-std-uncert-value" 0.00033931525750086067 } "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" [ "fcc" ] } "host-a" { "source-value" 3.52732940018177 "source-unit" "angstrom" } "host-b" { "source-value" 3.52732940018177 "source-unit" "angstrom" } "host-c" { "source-value" 3.52732940018177 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.775869448223634 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.52732940018177 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52732940018177 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52732940018177 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } ]