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 Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ni__MO_758825945924_001 fcc [3.52732938528] 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 23:00:33 -1062.947212 3.8727 MDMin: 1 23:00:33 -1063.889159 1.7947 MDMin: 2 23:00:33 -1064.342951 0.8434 MDMin: 3 23:00:33 -1064.448750 0.3475 MDMin: 4 23:00:34 -1064.514067 0.4595 MDMin: 5 23:00:34 -1064.543256 0.1362 MDMin: 6 23:00:34 -1064.566661 0.1020 MDMin: 7 23:00:35 -1064.584581 0.1128 MDMin: 8 23:00:35 -1064.588792 0.1243 MDMin: 9 23:00:35 -1064.596792 0.0648 MDMin: 10 23:00:35 -1064.602173 0.0795 MDMin: 11 23:00:36 -1064.606150 0.0729 MDMin: 12 23:00:36 -1064.609549 0.0460 MDMin: 13 23:00:36 -1064.612849 0.0505 MDMin: 14 23:00:36 -1064.615967 0.0621 MDMin: 15 23:00:37 -1064.618294 0.0561 MDMin: 16 23:00:37 -1064.620521 0.0393 MDMin: 17 23:00:37 -1064.622672 0.0433 MDMin: 18 23:00:38 -1064.624998 0.0785 MDMin: 19 23:00:38 -1064.626454 0.0857 MDMin: 20 23:00:38 -1064.627276 0.0331 MDMin: 21 23:00:38 -1064.628718 0.0357 MDMin: 22 23:00:39 -1064.630484 0.0803 MDMin: 23 23:00:39 -1064.631361 0.0852 MDMin: 24 23:00:39 -1064.631776 0.0277 MDMin: 25 23:00:39 -1064.632882 0.0265 MDMin: 26 23:00:40 -1064.634464 0.0298 MDMin: 27 23:00:40 -1064.635609 0.0819 MDMin: 28 23:00:40 -1064.635896 0.0242 MDMin: 29 23:00:41 -1064.636413 0.0209 MDMin: 30 23:00:41 -1064.637136 0.0362 MDMin: 31 23:00:41 -1064.637600 0.0458 MDMin: 32 23:00:41 -1064.637810 0.0185 MDMin: 33 23:00:42 -1064.638219 0.0187 MDMin: 34 23:00:42 -1064.638791 0.0252 MDMin: 35 23:00:42 -1064.639139 0.0452 MDMin: 36 23:00:42 -1064.639276 0.0153 MDMin: 37 23:00:43 -1064.639603 0.0142 MDMin: 38 23:00:43 -1064.640090 0.0152 MDMin: 39 23:00:43 -1064.640481 0.0581 MDMin: 40 23:00:43 -1064.640579 0.0124 MDMin: 41 23:00:43 -1064.640703 0.0113 MDMin: 42 23:00:44 -1064.640936 0.0114 MDMin: 43 23:00:44 -1064.641190 0.0267 MDMin: 44 23:00:44 -1064.641289 0.0180 MDMin: 45 23:00:44 -1064.641339 0.0093 MDMin: 46 23:00:44 -1064.641489 0.0094 MDMin: 47 23:00:45 -1064.641698 0.0119 MDMin: 48 23:00:45 -1064.641831 0.0276 MDMin: 49 23:00:45 -1064.641866 0.0075 MDMin: 50 23:00:45 -1064.641967 0.0070 MDMin: 51 23:00:46 -1064.642108 0.0096 MDMin: 52 23:00:46 -1064.642200 0.0231 MDMin: 53 23:00:46 -1064.642222 0.0060 MDMin: 54 23:00:46 -1064.642276 0.0056 MDMin: 55 23:00:46 -1064.642360 0.0062 MDMin: 56 23:00:47 -1064.642439 0.0163 MDMin: 57 23:00:47 -1064.642458 0.0073 MDMin: 58 23:00:47 -1064.642471 0.0047 MDMin: 59 23:00:47 -1064.642508 0.0044 MDMin: 60 23:00:48 -1064.642563 0.0047 MDMin: 61 23:00:48 -1064.642615 0.0129 MDMin: 62 23:00:48 -1064.642627 0.0060 MDMin: 63 23:00:48 -1064.642634 0.0036 MDMin: 64 23:00:49 -1064.642656 0.0034 MDMin: 65 23:00:49 -1064.642689 0.0036 MDMin: 66 23:00:49 -1064.642720 0.0100 MDMin: 67 23:00:49 -1064.642726 0.0036 MDMin: 68 23:00:50 -1064.642731 0.0028 MDMin: 69 23:00:50 -1064.642745 0.0029 MDMin: 70 23:00:50 -1064.642766 0.0029 MDMin: 71 23:00:50 -1064.642788 0.0072 MDMin: 72 23:00:50 -1064.642793 0.0041 MDMin: 73 23:00:51 -1064.642796 0.0022 MDMin: 74 23:00:51 -1064.642805 0.0020 MDMin: 75 23:00:51 -1064.642819 0.0022 MDMin: 76 23:00:51 -1064.642830 0.0058 MDMin: 77 23:00:52 -1064.642833 0.0019 MDMin: 78 23:00:52 -1064.642837 0.0016 MDMin: 79 23:00:52 -1064.642844 0.0018 MDMin: 80 23:00:53 -1064.642852 0.0033 MDMin: 81 23:00:53 -1064.642855 0.0018 MDMin: 82 23:00:53 -1064.642857 0.0015 MDMin: 83 23:00:53 -1064.642862 0.0014 MDMin: 84 23:00:53 -1064.642871 0.0013 MDMin: 85 23:00:54 -1064.642882 0.0012 MDMin: 86 23:00:54 -1064.642895 0.0031 MDMin: 87 23:00:54 -1064.642897 0.0017 MDMin: 88 23:00:54 -1064.642898 0.0010 Optimization terminated successfully. Current function value: 1064.636816 Iterations: 15 Function evaluations: 30 Formation Energy: 3.84735006963 Migration Energy: 0.977511314793 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:01 -2086.274448 3.8770 MDMin: 1 23:01:01 -2087.218001 1.7946 MDMin: 2 23:01:01 -2087.671615 0.8453 MDMin: 3 23:01:02 -2087.777492 0.3481 MDMin: 4 23:01:02 -2087.842487 0.4603 MDMin: 5 23:01:03 -2087.871695 0.1381 MDMin: 6 23:01:03 -2087.894697 0.1019 MDMin: 7 23:01:03 -2087.910905 0.1056 MDMin: 8 23:01:04 -2087.915326 0.1123 MDMin: 9 23:01:04 -2087.921546 0.0566 MDMin: 10 23:01:05 -2087.926134 0.0670 MDMin: 11 23:01:05 -2087.929452 0.0626 MDMin: 12 23:01:06 -2087.932506 0.0451 MDMin: 13 23:01:06 -2087.935211 0.0475 MDMin: 14 23:01:06 -2087.937937 0.0576 MDMin: 15 23:01:07 -2087.940000 0.0598 MDMin: 16 23:01:07 -2087.942036 0.0381 MDMin: 17 23:01:07 -2087.943825 0.0387 MDMin: 18 23:01:08 -2087.945777 0.0588 MDMin: 19 23:01:08 -2087.947091 0.0711 MDMin: 20 23:01:09 -2087.947922 0.0301 MDMin: 21 23:01:09 -2087.949196 0.0336 MDMin: 22 23:01:09 -2087.950692 0.0567 MDMin: 23 23:01:10 -2087.951601 0.0464 MDMin: 24 23:01:10 -2087.952193 0.0258 MDMin: 25 23:01:11 -2087.953240 0.0277 MDMin: 26 23:01:11 -2087.954531 0.0502 MDMin: 27 23:01:12 -2087.955279 0.0507 MDMin: 28 23:01:12 -2087.955697 0.0228 MDMin: 29 23:01:12 -2087.956536 0.0230 MDMin: 30 23:01:13 -2087.957607 0.0589 MDMin: 31 23:01:13 -2087.958186 0.0519 MDMin: 32 23:01:14 -2087.958475 0.0208 MDMin: 33 23:01:14 -2087.959178 0.0193 MDMin: 34 23:01:15 -2087.960209 0.0364 MDMin: 35 23:01:15 -2087.960910 0.0707 MDMin: 36 23:01:16 -2087.961135 0.0186 MDMin: 37 23:01:16 -2087.961617 0.0170 MDMin: 38 23:01:16 -2087.962360 0.0287 MDMin: 39 23:01:17 -2087.962931 0.0594 MDMin: 40 23:01:17 -2087.963116 0.0164 MDMin: 41 23:01:18 -2087.963398 0.0151 MDMin: 42 23:01:18 -2087.963866 0.0230 MDMin: 43 23:01:19 -2087.964276 0.0412 MDMin: 44 23:01:19 -2087.964444 0.0174 MDMin: 45 23:01:20 -2087.964623 0.0135 MDMin: 46 23:01:20 -2087.964949 0.0158 MDMin: 47 23:01:20 -2087.965302 0.0297 MDMin: 48 23:01:21 -2087.965468 0.0221 MDMin: 49 23:01:21 -2087.965575 0.0121 MDMin: 50 23:01:22 -2087.965828 0.0117 MDMin: 51 23:01:22 -2087.966197 0.0166 MDMin: 52 23:01:22 -2087.966456 0.0342 MDMin: 53 23:01:23 -2087.966533 0.0105 MDMin: 54 23:01:23 -2087.966697 0.0101 MDMin: 55 23:01:23 -2087.966955 0.0133 MDMin: 56 23:01:24 -2087.967169 0.0328 MDMin: 57 23:01:24 -2087.967236 0.0093 MDMin: 58 23:01:24 -2087.967315 0.0088 MDMin: 59 23:01:25 -2087.967466 0.0095 MDMin: 60 23:01:25 -2087.967638 0.0225 MDMin: 61 23:01:26 -2087.967713 0.0172 MDMin: 62 23:01:26 -2087.967753 0.0077 MDMin: 63 23:01:27 -2087.967866 0.0074 MDMin: 64 23:01:27 -2087.968040 0.0071 MDMin: 65 23:01:28 -2087.968232 0.0212 MDMin: 66 23:01:28 -2087.968286 0.0188 MDMin: 67 23:01:28 -2087.968311 0.0063 MDMin: 68 23:01:29 -2087.968392 0.0061 MDMin: 69 23:01:29 -2087.968499 0.0113 MDMin: 70 23:01:30 -2087.968556 0.0177 MDMin: 71 23:01:30 -2087.968575 0.0053 MDMin: 72 23:01:30 -2087.968638 0.0052 MDMin: 73 23:01:31 -2087.968718 0.0104 MDMin: 74 23:01:31 -2087.968756 0.0134 MDMin: 75 23:01:32 -2087.968771 0.0046 MDMin: 76 23:01:32 -2087.968819 0.0048 MDMin: 77 23:01:32 -2087.968882 0.0084 MDMin: 78 23:01:33 -2087.968916 0.0122 MDMin: 79 23:01:33 -2087.968927 0.0041 MDMin: 80 23:01:33 -2087.968965 0.0039 MDMin: 81 23:01:34 -2087.969013 0.0075 MDMin: 82 23:01:34 -2087.969036 0.0097 MDMin: 83 23:01:35 -2087.969045 0.0035 MDMin: 84 23:01:35 -2087.969074 0.0037 MDMin: 85 23:01:35 -2087.969113 0.0061 MDMin: 86 23:01:36 -2087.969135 0.0090 MDMin: 87 23:01:36 -2087.969142 0.0032 MDMin: 88 23:01:36 -2087.969165 0.0031 MDMin: 89 23:01:37 -2087.969195 0.0057 MDMin: 90 23:01:37 -2087.969210 0.0074 MDMin: 91 23:01:38 -2087.969215 0.0028 MDMin: 92 23:01:38 -2087.969233 0.0030 MDMin: 93 23:01:38 -2087.969257 0.0047 MDMin: 94 23:01:39 -2087.969269 0.0066 MDMin: 95 23:01:39 -2087.969273 0.0026 MDMin: 96 23:01:39 -2087.969288 0.0027 MDMin: 97 23:01:40 -2087.969306 0.0044 MDMin: 98 23:01:40 -2087.969316 0.0051 MDMin: 99 23:01:40 -2087.969319 0.0022 MDMin: 100 23:01:41 -2087.969331 0.0024 MDMin: 101 23:01:41 -2087.969346 0.0037 MDMin: 102 23:01:41 -2087.969354 0.0048 MDMin: 103 23:01:42 -2087.969357 0.0021 MDMin: 104 23:01:42 -2087.969366 0.0020 MDMin: 105 23:01:43 -2087.969378 0.0032 MDMin: 106 23:01:43 -2087.969384 0.0039 MDMin: 107 23:01:43 -2087.969387 0.0018 MDMin: 108 23:01:44 -2087.969394 0.0019 MDMin: 109 23:01:44 -2087.969405 0.0029 MDMin: 110 23:01:45 -2087.969410 0.0033 MDMin: 111 23:01:45 -2087.969412 0.0017 MDMin: 112 23:01:45 -2087.969419 0.0016 MDMin: 113 23:01:46 -2087.969427 0.0022 MDMin: 114 23:01:46 -2087.969432 0.0031 MDMin: 115 23:01:46 -2087.969434 0.0014 MDMin: 116 23:01:47 -2087.969439 0.0015 MDMin: 117 23:01:47 -2087.969446 0.0019 MDMin: 118 23:01:48 -2087.969450 0.0022 MDMin: 119 23:01:48 -2087.969452 0.0013 MDMin: 120 23:01:48 -2087.969457 0.0012 MDMin: 121 23:01:49 -2087.969463 0.0014 MDMin: 122 23:01:49 -2087.969466 0.0019 MDMin: 123 23:01:49 -2087.969468 0.0012 MDMin: 124 23:01:50 -2087.969472 0.0012 MDMin: 125 23:01:50 -2087.969477 0.0012 MDMin: 126 23:01:51 -2087.969480 0.0018 MDMin: 127 23:01:51 -2087.969482 0.0011 MDMin: 128 23:01:51 -2087.969485 0.0010 MDMin: 129 23:01:52 -2087.969490 0.0012 MDMin: 130 23:01:52 -2087.969493 0.0014 MDMin: 131 23:01:52 -2087.969494 0.0009 Optimization terminated successfully. Current function value: 2087.963352 Iterations: 15 Function evaluations: 30 Formation Energy: 3.84551026358 Migration Energy: 0.980851888953 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:00 -3612.877797 3.8793 MDMin: 1 23:02:01 -3613.822265 1.7945 MDMin: 2 23:02:01 -3614.275852 0.8461 MDMin: 3 23:02:02 -3614.381827 0.3484 MDMin: 4 23:02:03 -3614.446809 0.4607 MDMin: 5 23:02:03 -3614.475948 0.1389 MDMin: 6 23:02:04 -3614.498976 0.1018 MDMin: 7 23:02:04 -3614.515282 0.1039 MDMin: 8 23:02:05 -3614.519564 0.1131 MDMin: 9 23:02:06 -3614.525765 0.0576 MDMin: 10 23:02:06 -3614.530184 0.0662 MDMin: 11 23:02:07 -3614.533349 0.0618 MDMin: 12 23:02:07 -3614.536167 0.0439 MDMin: 13 23:02:08 -3614.538720 0.0471 MDMin: 14 23:02:09 -3614.541206 0.0570 MDMin: 15 23:02:09 -3614.543071 0.0567 MDMin: 16 23:02:10 -3614.544816 0.0368 MDMin: 17 23:02:11 -3614.546450 0.0345 MDMin: 18 23:02:11 -3614.548221 0.0582 MDMin: 19 23:02:12 -3614.549317 0.0702 MDMin: 20 23:02:12 -3614.549984 0.0275 MDMin: 21 23:02:13 -3614.551133 0.0284 MDMin: 22 23:02:14 -3614.552502 0.0564 MDMin: 23 23:02:14 -3614.553260 0.0528 MDMin: 24 23:02:15 -3614.553714 0.0236 MDMin: 25 23:02:15 -3614.554660 0.0240 MDMin: 26 23:02:16 -3614.555925 0.0492 MDMin: 27 23:02:17 -3614.556645 0.0608 MDMin: 28 23:02:17 -3614.556967 0.0209 MDMin: 29 23:02:18 -3614.557770 0.0197 MDMin: 30 23:02:18 -3614.558978 0.0209 MDMin: 31 23:02:19 -3614.559931 0.0617 MDMin: 32 23:02:19 -3614.560207 0.0175 MDMin: 33 23:02:20 -3614.560584 0.0166 MDMin: 34 23:02:21 -3614.561243 0.0191 MDMin: 35 23:02:21 -3614.561861 0.0437 MDMin: 36 23:02:22 -3614.562133 0.0189 MDMin: 37 23:02:23 -3614.562365 0.0151 MDMin: 38 23:02:23 -3614.562853 0.0151 MDMin: 39 23:02:24 -3614.563471 0.0268 MDMin: 40 23:02:25 -3614.563787 0.0336 MDMin: 41 23:02:25 -3614.563938 0.0140 MDMin: 42 23:02:26 -3614.564362 0.0145 MDMin: 43 23:02:26 -3614.565031 0.0122 MDMin: 44 23:02:27 -3614.565846 0.0216 MDMin: 45 23:02:28 -3614.566196 0.0569 MDMin: 46 23:02:28 -3614.566299 0.0109 MDMin: 47 23:02:29 -3614.566679 0.0129 MDMin: 48 23:02:30 -3614.567010 0.0258 MDMin: 49 23:02:30 -3614.567139 0.0110 MDMin: 50 23:02:31 -3614.567295 0.0102 MDMin: 51 23:02:31 -3614.567566 0.0109 MDMin: 52 23:02:32 -3614.567846 0.0186 MDMin: 53 23:02:32 -3614.567980 0.0112 MDMin: 54 23:02:33 -3614.568083 0.0092 MDMin: 55 23:02:34 -3614.568294 0.0095 MDMin: 56 23:02:34 -3614.568576 0.0137 MDMin: 57 23:02:35 -3614.568742 0.0180 MDMin: 58 23:02:35 -3614.568811 0.0084 MDMin: 59 23:02:36 -3614.568991 0.0082 MDMin: 60 23:02:36 -3614.569262 0.0087 MDMin: 61 23:02:37 -3614.569469 0.0335 MDMin: 62 23:02:38 -3614.569529 0.0078 MDMin: 63 23:02:38 -3614.569603 0.0075 MDMin: 64 23:02:39 -3614.569753 0.0075 MDMin: 65 23:02:40 -3614.569933 0.0119 MDMin: 66 23:02:41 -3614.570013 0.0112 MDMin: 67 23:02:41 -3614.570053 0.0070 MDMin: 68 23:02:42 -3614.570174 0.0067 MDMin: 69 23:02:42 -3614.570359 0.0065 MDMin: 70 23:02:43 -3614.570538 0.0190 MDMin: 71 23:02:44 -3614.570584 0.0070 MDMin: 72 23:02:44 -3614.570614 0.0061 MDMin: 73 23:02:45 -3614.570706 0.0059 MDMin: 74 23:02:46 -3614.570849 0.0056 MDMin: 75 23:02:46 -3614.571007 0.0123 MDMin: 76 23:02:47 -3614.571052 0.0104 MDMin: 77 23:02:48 -3614.571075 0.0052 MDMin: 78 23:02:48 -3614.571146 0.0051 MDMin: 79 23:02:49 -3614.571254 0.0048 MDMin: 80 23:02:49 -3614.571344 0.0137 MDMin: 81 23:02:50 -3614.571368 0.0047 MDMin: 82 23:02:51 -3614.571387 0.0046 MDMin: 83 23:02:51 -3614.571441 0.0045 MDMin: 84 23:02:52 -3614.571527 0.0042 MDMin: 85 23:02:53 -3614.571636 0.0049 MDMin: 86 23:02:53 -3614.571701 0.0128 MDMin: 87 23:02:54 -3614.571715 0.0038 MDMin: 88 23:02:54 -3614.571766 0.0046 MDMin: 89 23:02:55 -3614.571808 0.0066 MDMin: 90 23:02:55 -3614.571825 0.0037 MDMin: 91 23:02:56 -3614.571844 0.0034 MDMin: 92 23:02:57 -3614.571879 0.0035 MDMin: 93 23:02:57 -3614.571915 0.0051 MDMin: 94 23:02:58 -3614.571932 0.0034 MDMin: 95 23:02:59 -3614.571944 0.0032 MDMin: 96 23:02:59 -3614.571971 0.0032 MDMin: 97 23:03:00 -3614.572010 0.0036 MDMin: 98 23:03:01 -3614.572033 0.0051 MDMin: 99 23:03:01 -3614.572041 0.0029 MDMin: 100 23:03:02 -3614.572065 0.0028 MDMin: 101 23:03:03 -3614.572102 0.0027 MDMin: 102 23:03:03 -3614.572144 0.0097 MDMin: 103 23:03:04 -3614.572156 0.0081 MDMin: 104 23:03:04 -3614.572162 0.0025 MDMin: 105 23:03:05 -3614.572181 0.0024 MDMin: 106 23:03:05 -3614.572209 0.0036 MDMin: 107 23:03:06 -3614.572226 0.0074 MDMin: 108 23:03:06 -3614.572231 0.0022 MDMin: 109 23:03:07 -3614.572246 0.0022 MDMin: 110 23:03:08 -3614.572268 0.0032 MDMin: 111 23:03:08 -3614.572285 0.0060 MDMin: 112 23:03:09 -3614.572290 0.0020 MDMin: 113 23:03:09 -3614.572299 0.0021 MDMin: 114 23:03:10 -3614.572314 0.0024 MDMin: 115 23:03:10 -3614.572325 0.0040 MDMin: 116 23:03:11 -3614.572330 0.0019 MDMin: 117 23:03:12 -3614.572337 0.0019 MDMin: 118 23:03:12 -3614.572348 0.0018 MDMin: 119 23:03:13 -3614.572357 0.0028 MDMin: 120 23:03:13 -3614.572362 0.0017 MDMin: 121 23:03:14 -3614.572368 0.0018 MDMin: 122 23:03:15 -3614.572377 0.0017 MDMin: 123 23:03:16 -3614.572386 0.0023 MDMin: 124 23:03:16 -3614.572391 0.0016 MDMin: 125 23:03:17 -3614.572395 0.0017 MDMin: 126 23:03:18 -3614.572402 0.0016 MDMin: 127 23:03:19 -3614.572412 0.0019 MDMin: 128 23:03:19 -3614.572417 0.0017 MDMin: 129 23:03:20 -3614.572420 0.0016 MDMin: 130 23:03:21 -3614.572427 0.0015 MDMin: 131 23:03:21 -3614.572437 0.0017 MDMin: 132 23:03:22 -3614.572444 0.0023 MDMin: 133 23:03:23 -3614.572447 0.0015 MDMin: 134 23:03:23 -3614.572452 0.0014 MDMin: 135 23:03:24 -3614.572461 0.0015 MDMin: 136 23:03:25 -3614.572468 0.0021 MDMin: 137 23:03:26 -3614.572471 0.0014 MDMin: 138 23:03:26 -3614.572474 0.0013 MDMin: 139 23:03:27 -3614.572480 0.0014 MDMin: 140 23:03:28 -3614.572486 0.0017 MDMin: 141 23:03:28 -3614.572489 0.0017 MDMin: 142 23:03:29 -3614.572491 0.0014 MDMin: 143 23:03:30 -3614.572496 0.0013 MDMin: 144 23:03:30 -3614.572504 0.0012 MDMin: 145 23:03:31 -3614.572512 0.0019 MDMin: 146 23:03:32 -3614.572514 0.0012 MDMin: 147 23:03:32 -3614.572515 0.0012 MDMin: 148 23:03:33 -3614.572519 0.0012 MDMin: 149 23:03:33 -3614.572526 0.0011 MDMin: 150 23:03:34 -3614.572533 0.0017 MDMin: 151 23:03:35 -3614.572535 0.0015 MDMin: 152 23:03:36 -3614.572536 0.0011 MDMin: 153 23:03:36 -3614.572539 0.0011 MDMin: 154 23:03:37 -3614.572545 0.0010 MDMin: 155 23:03:38 -3614.572551 0.0015 MDMin: 156 23:03:39 -3614.572553 0.0011 MDMin: 157 23:03:39 -3614.572554 0.0010 Optimization terminated successfully. Current function value: 3614.566371 Iterations: 15 Function evaluations: 30 Formation Energy: 3.84496412941 Migration Energy: 0.982497846575 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9775113147929915, 3.8473500696318297] [5, 0.9808518889526567, 3.8455102635825824] [6, 0.9824978465753702, 3.844964129413711] [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: [0.9775113147929915, 0.9808518889526567] Fitting Results: (array([ 0.98435675, -0.43810809]), 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: [0.9808518889526567, 0.9824978465753702] Fitting Results: (array([ 0.98475878, -0.48836105]), 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: [0.9775113147929915, 0.9808518889526567, 0.9824978465753702] Fitting Results: (array([ 0.98453357, -0.45088731]), array([8.75982722e-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: [3.8473500696318297, 3.8455102635825824] Fitting Results: (array([3.84357998, 0.24128604]), 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: [3.8455102635825824, 3.844964129413711] Fitting Results: (array([3.84421395, 0.16203981]), 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: [3.8473500696318297, 3.8455102635825824, 3.844964129413711] Fitting Results: (array([3.8438588 , 0.22113389]), array([2.17835855e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9847587773758008, 0.00022593078294250288] Vacancy Formation Energy: [3.844213945115812, 0.0003553720573344742] FIRE Uncertainty: 1.2759380752e-05 [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" 0.9847587773758008 "source-unit" "eV" "source-std-uncert-value" 0.00022593078294250288 } "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" 3.52732938528 "source-unit" "angstrom" } "host-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "host-c" { "source-value" 3.52732938528 "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" 3.844213945115812 "source-unit" "eV" "source-std-uncert-value" 0.0003553720573344742 } "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" 3.52732938528 "source-unit" "angstrom" } "host-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "host-c" { "source-value" 3.52732938528 "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" -16.77586944822359 "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" 3.52732938528 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52732938528 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52732938528 "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" ] } } ]