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: Al Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 fcc [4.039798453450203] 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 16:44:20 -732.274085 2.1394 MDMin: 1 16:44:21 -732.619638 1.5736 MDMin: 2 16:44:22 -733.084913 0.4152 MDMin: 3 16:44:23 -733.260041 0.1557 MDMin: 4 16:44:23 -733.299498 0.1517 MDMin: 5 16:44:24 -733.318977 0.0988 MDMin: 6 16:44:24 -733.329792 0.0632 MDMin: 7 16:44:24 -733.339375 0.0628 MDMin: 8 16:44:25 -733.344339 0.0708 MDMin: 9 16:44:25 -733.350336 0.0438 MDMin: 10 16:44:26 -733.353974 0.0345 MDMin: 11 16:44:26 -733.357191 0.0308 MDMin: 12 16:44:26 -733.360812 0.0291 MDMin: 13 16:44:26 -733.363319 0.0417 MDMin: 14 16:44:26 -733.365418 0.0425 MDMin: 15 16:44:27 -733.367352 0.0249 MDMin: 16 16:44:27 -733.368840 0.0237 MDMin: 17 16:44:27 -733.370698 0.0238 MDMin: 18 16:44:28 -733.372577 0.0261 MDMin: 19 16:44:28 -733.373884 0.0409 MDMin: 20 16:44:28 -733.374663 0.0203 MDMin: 21 16:44:29 -733.375585 0.0196 MDMin: 22 16:44:29 -733.376802 0.0194 MDMin: 23 16:44:29 -733.378116 0.0238 MDMin: 24 16:44:30 -733.378944 0.0278 MDMin: 25 16:44:30 -733.379240 0.0170 MDMin: 26 16:44:31 -733.379852 0.0169 MDMin: 27 16:44:31 -733.380656 0.0161 MDMin: 28 16:44:32 -733.381512 0.0189 MDMin: 29 16:44:32 -733.382030 0.0200 MDMin: 30 16:44:32 -733.382244 0.0139 MDMin: 31 16:44:33 -733.382663 0.0138 MDMin: 32 16:44:33 -733.383242 0.0131 MDMin: 33 16:44:34 -733.383902 0.0149 MDMin: 34 16:44:34 -733.384452 0.0248 MDMin: 35 16:44:35 -733.384594 0.0113 MDMin: 36 16:44:35 -733.384879 0.0114 MDMin: 37 16:44:36 -733.385263 0.0105 MDMin: 38 16:44:36 -733.385694 0.0128 MDMin: 39 16:44:36 -733.385996 0.0166 MDMin: 40 16:44:37 -733.386083 0.0093 MDMin: 41 16:44:37 -733.386276 0.0096 MDMin: 42 16:44:38 -733.386525 0.0089 MDMin: 43 16:44:38 -733.386780 0.0110 MDMin: 44 16:44:39 -733.386942 0.0110 MDMin: 45 16:44:40 -733.387015 0.0076 MDMin: 46 16:44:40 -733.387147 0.0074 MDMin: 47 16:44:40 -733.387330 0.0071 MDMin: 48 16:44:41 -733.387548 0.0073 MDMin: 49 16:44:41 -733.387741 0.0107 MDMin: 50 16:44:42 -733.387806 0.0065 MDMin: 51 16:44:43 -733.387862 0.0059 MDMin: 52 16:44:43 -733.387951 0.0058 MDMin: 53 16:44:44 -733.388069 0.0056 MDMin: 54 16:44:45 -733.388205 0.0061 MDMin: 55 16:44:45 -733.388308 0.0088 MDMin: 56 16:44:46 -733.388333 0.0050 MDMin: 57 16:44:46 -733.388389 0.0048 MDMin: 58 16:44:47 -733.388455 0.0048 MDMin: 59 16:44:47 -733.388527 0.0052 MDMin: 60 16:44:48 -733.388571 0.0048 MDMin: 61 16:44:49 -733.388596 0.0041 MDMin: 62 16:44:49 -733.388633 0.0039 MDMin: 63 16:44:50 -733.388684 0.0040 MDMin: 64 16:44:51 -733.388740 0.0045 MDMin: 65 16:44:51 -733.388775 0.0056 MDMin: 66 16:44:52 -733.388786 0.0035 MDMin: 67 16:44:52 -733.388812 0.0033 MDMin: 68 16:44:53 -733.388845 0.0034 MDMin: 69 16:44:53 -733.388878 0.0038 MDMin: 70 16:44:54 -733.388899 0.0036 MDMin: 71 16:44:54 -733.388910 0.0028 MDMin: 72 16:44:55 -733.388929 0.0027 MDMin: 73 16:44:55 -733.388956 0.0026 MDMin: 74 16:44:56 -733.388988 0.0026 MDMin: 75 16:44:56 -733.389020 0.0044 MDMin: 76 16:44:57 -733.389029 0.0024 MDMin: 77 16:44:57 -733.389037 0.0021 MDMin: 78 16:44:58 -733.389049 0.0021 MDMin: 79 16:44:58 -733.389067 0.0020 MDMin: 80 16:44:59 -733.389089 0.0019 MDMin: 81 16:44:59 -733.389114 0.0023 MDMin: 82 16:45:00 -733.389128 0.0047 MDMin: 83 16:45:00 -733.389130 0.0028 MDMin: 84 16:45:01 -733.389136 0.0019 MDMin: 85 16:45:01 -733.389141 0.0016 MDMin: 86 16:45:02 -733.389148 0.0016 MDMin: 87 16:45:02 -733.389159 0.0015 MDMin: 88 16:45:03 -733.389171 0.0016 MDMin: 89 16:45:03 -733.389181 0.0024 MDMin: 90 16:45:04 -733.389184 0.0014 MDMin: 91 16:45:04 -733.389189 0.0014 MDMin: 92 16:45:05 -733.389197 0.0013 MDMin: 93 16:45:05 -733.389205 0.0015 MDMin: 94 16:45:06 -733.389211 0.0017 MDMin: 95 16:45:06 -733.389213 0.0012 MDMin: 96 16:45:07 -733.389217 0.0012 MDMin: 97 16:45:07 -733.389222 0.0011 MDMin: 98 16:45:08 -733.389228 0.0013 MDMin: 99 16:45:08 -733.389232 0.0012 MDMin: 100 16:45:09 -733.389234 0.0011 MDMin: 101 16:45:09 -733.389237 0.0011 MDMin: 102 16:45:10 -733.389242 0.0011 MDMin: 103 16:45:10 -733.389248 0.0010 MDMin: 104 16:45:11 -733.389254 0.0011 MDMin: 105 16:45:11 -733.389256 0.0011 MDMin: 106 16:45:12 -733.389257 0.0010 Optimization terminated successfully. Current function value: 733.385546 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5909966374671285 Migration Energy: 0.5504252747236933 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:45:14 -1437.028515 2.1432 MDMin: 1 16:45:15 -1437.375070 1.5756 MDMin: 2 16:45:15 -1437.841035 0.4146 MDMin: 3 16:45:16 -1438.015963 0.1556 MDMin: 4 16:45:17 -1438.055137 0.1521 MDMin: 5 16:45:18 -1438.074776 0.0977 MDMin: 6 16:45:18 -1438.085595 0.0630 MDMin: 7 16:45:20 -1438.095052 0.0649 MDMin: 8 16:45:21 -1438.099426 0.0780 MDMin: 9 16:45:22 -1438.105356 0.0420 MDMin: 10 16:45:23 -1438.108197 0.0338 MDMin: 11 16:45:24 -1438.110971 0.0297 MDMin: 12 16:45:25 -1438.114058 0.0292 MDMin: 13 16:45:26 -1438.116414 0.0484 MDMin: 14 16:45:27 -1438.118310 0.0409 MDMin: 15 16:45:28 -1438.119233 0.0226 MDMin: 16 16:45:28 -1438.120448 0.0217 MDMin: 17 16:45:30 -1438.122075 0.0217 MDMin: 18 16:45:31 -1438.123923 0.0253 MDMin: 19 16:45:32 -1438.125286 0.0512 MDMin: 20 16:45:33 -1438.125699 0.0182 MDMin: 21 16:45:35 -1438.126521 0.0179 MDMin: 22 16:45:37 -1438.127589 0.0174 MDMin: 23 16:45:39 -1438.128716 0.0241 MDMin: 24 16:45:40 -1438.129413 0.0274 MDMin: 25 16:45:41 -1438.129749 0.0149 MDMin: 26 16:45:42 -1438.130336 0.0147 MDMin: 27 16:45:44 -1438.131152 0.0143 MDMin: 28 16:45:45 -1438.132120 0.0159 MDMin: 29 16:45:46 -1438.132912 0.0394 MDMin: 30 16:45:47 -1438.133146 0.0127 MDMin: 31 16:45:48 -1438.133574 0.0125 MDMin: 32 16:45:49 -1438.134177 0.0122 MDMin: 33 16:45:51 -1438.134912 0.0119 MDMin: 34 16:45:52 -1438.135620 0.0212 MDMin: 35 16:45:53 -1438.135887 0.0118 MDMin: 36 16:45:54 -1438.136062 0.0106 MDMin: 37 16:45:56 -1438.136375 0.0104 MDMin: 38 16:45:57 -1438.136814 0.0099 MDMin: 39 16:45:59 -1438.137358 0.0096 MDMin: 40 16:45:59 -1438.137950 0.0137 MDMin: 41 16:46:01 -1438.138294 0.0211 MDMin: 42 16:46:02 -1438.138344 0.0126 MDMin: 43 16:46:02 -1438.138509 0.0089 MDMin: 44 16:46:03 -1438.138666 0.0083 MDMin: 45 16:46:04 -1438.138887 0.0081 MDMin: 46 16:46:06 -1438.139156 0.0092 MDMin: 47 16:46:07 -1438.139408 0.0124 MDMin: 48 16:46:08 -1438.139546 0.0092 MDMin: 49 16:46:10 -1438.139663 0.0072 MDMin: 50 16:46:11 -1438.139826 0.0074 MDMin: 51 16:46:12 -1438.140032 0.0069 MDMin: 52 16:46:12 -1438.140239 0.0101 MDMin: 53 16:46:14 -1438.140358 0.0093 MDMin: 54 16:46:15 -1438.140437 0.0064 MDMin: 55 16:46:17 -1438.140557 0.0061 MDMin: 56 16:46:18 -1438.140720 0.0064 MDMin: 57 16:46:19 -1438.140907 0.0078 MDMin: 58 16:46:20 -1438.141045 0.0117 MDMin: 59 16:46:22 -1438.141094 0.0054 MDMin: 60 16:46:24 -1438.141185 0.0053 MDMin: 61 16:46:24 -1438.141313 0.0052 MDMin: 62 16:46:26 -1438.141467 0.0049 MDMin: 63 16:46:27 -1438.141650 0.0059 MDMin: 64 16:46:29 -1438.141802 0.0126 MDMin: 65 16:46:30 -1438.141838 0.0044 MDMin: 66 16:46:32 -1438.141904 0.0048 MDMin: 67 16:46:33 -1438.141986 0.0040 MDMin: 68 16:46:35 -1438.142069 0.0061 MDMin: 69 16:46:37 -1438.142119 0.0055 MDMin: 70 16:46:38 -1438.142150 0.0041 MDMin: 71 16:46:39 -1438.142196 0.0038 MDMin: 72 16:46:41 -1438.142260 0.0040 MDMin: 73 16:46:43 -1438.142335 0.0039 MDMin: 74 16:46:44 -1438.142393 0.0068 MDMin: 75 16:46:45 -1438.142413 0.0035 MDMin: 76 16:46:47 -1438.142448 0.0035 MDMin: 77 16:46:48 -1438.142497 0.0033 MDMin: 78 16:46:49 -1438.142558 0.0033 MDMin: 79 16:46:50 -1438.142627 0.0036 MDMin: 80 16:46:51 -1438.142672 0.0085 MDMin: 81 16:46:52 -1438.142679 0.0043 MDMin: 82 16:46:53 -1438.142701 0.0030 MDMin: 83 16:46:53 -1438.142717 0.0029 MDMin: 84 16:46:55 -1438.142741 0.0027 MDMin: 85 16:46:56 -1438.142771 0.0028 MDMin: 86 16:46:57 -1438.142801 0.0032 MDMin: 87 16:46:58 -1438.142819 0.0029 MDMin: 88 16:46:59 -1438.142830 0.0025 MDMin: 89 16:47:00 -1438.142847 0.0025 MDMin: 90 16:47:01 -1438.142872 0.0024 MDMin: 91 16:47:02 -1438.142901 0.0025 MDMin: 92 16:47:04 -1438.142924 0.0041 MDMin: 93 16:47:04 -1438.142931 0.0022 MDMin: 94 16:47:05 -1438.142945 0.0022 MDMin: 95 16:47:05 -1438.142964 0.0021 MDMin: 96 16:47:06 -1438.142986 0.0024 MDMin: 97 16:47:07 -1438.143009 0.0034 MDMin: 98 16:47:08 -1438.143018 0.0020 MDMin: 99 16:47:09 -1438.143024 0.0019 MDMin: 100 16:47:11 -1438.143034 0.0019 MDMin: 101 16:47:12 -1438.143049 0.0018 MDMin: 102 16:47:13 -1438.143067 0.0019 MDMin: 103 16:47:14 -1438.143084 0.0030 MDMin: 104 16:47:16 -1438.143089 0.0017 MDMin: 105 16:47:16 -1438.143095 0.0016 MDMin: 106 16:47:18 -1438.143104 0.0016 MDMin: 107 16:47:19 -1438.143115 0.0017 MDMin: 108 16:47:20 -1438.143126 0.0021 MDMin: 109 16:47:22 -1438.143133 0.0017 MDMin: 110 16:47:23 -1438.143136 0.0014 MDMin: 111 16:47:25 -1438.143143 0.0014 MDMin: 112 16:47:27 -1438.143151 0.0014 MDMin: 113 16:47:28 -1438.143162 0.0014 MDMin: 114 16:47:30 -1438.143174 0.0019 MDMin: 115 16:47:31 -1438.143179 0.0018 MDMin: 116 16:47:32 -1438.143180 0.0014 MDMin: 117 16:47:34 -1438.143184 0.0016 MDMin: 118 16:47:35 -1438.143189 0.0014 MDMin: 119 16:47:36 -1438.143195 0.0014 MDMin: 120 16:47:38 -1438.143200 0.0014 MDMin: 121 16:47:38 -1438.143204 0.0013 MDMin: 122 16:47:40 -1438.143207 0.0012 MDMin: 123 16:47:41 -1438.143211 0.0012 MDMin: 124 16:47:43 -1438.143216 0.0016 MDMin: 125 16:47:44 -1438.143220 0.0016 MDMin: 126 16:47:45 -1438.143224 0.0011 MDMin: 127 16:47:46 -1438.143227 0.0011 MDMin: 128 16:47:48 -1438.143230 0.0011 MDMin: 129 16:47:49 -1438.143234 0.0011 MDMin: 130 16:47:50 -1438.143238 0.0016 MDMin: 131 16:47:51 -1438.143240 0.0011 MDMin: 132 16:47:52 -1438.143243 0.0010 MDMin: 133 16:47:53 -1438.143246 0.0010 MDMin: 134 16:47:54 -1438.143249 0.0016 MDMin: 135 16:47:55 -1438.143252 0.0015 MDMin: 136 16:47:56 -1438.143254 0.0010 MDMin: 137 16:47:58 -1438.143257 0.0010 MDMin: 138 16:47:59 -1438.143259 0.0010 Optimization terminated successfully. Current function value: 1438.139489 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5893656362713955 Migration Energy: 0.5533291073547844 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:48:04 -2488.384875 2.1433 MDMin: 1 16:48:04 -2488.731535 1.5754 MDMin: 2 16:48:06 -2489.197505 0.4142 MDMin: 3 16:48:07 -2489.372345 0.1555 MDMin: 4 16:48:08 -2489.411461 0.1525 MDMin: 5 16:48:09 -2489.431092 0.0978 MDMin: 6 16:48:11 -2489.441916 0.0629 MDMin: 7 16:48:12 -2489.451373 0.0648 MDMin: 8 16:48:13 -2489.455669 0.0779 MDMin: 9 16:48:14 -2489.461648 0.0410 MDMin: 10 16:48:16 -2489.464419 0.0337 MDMin: 11 16:48:18 -2489.467145 0.0297 MDMin: 12 16:48:19 -2489.470095 0.0290 MDMin: 13 16:48:21 -2489.472063 0.0479 MDMin: 14 16:48:21 -2489.474021 0.0346 MDMin: 15 16:48:22 -2489.474958 0.0223 MDMin: 16 16:48:23 -2489.476082 0.0219 MDMin: 17 16:48:24 -2489.477570 0.0214 MDMin: 18 16:48:25 -2489.479182 0.0299 MDMin: 19 16:48:26 -2489.480128 0.0418 MDMin: 20 16:48:27 -2489.480403 0.0188 MDMin: 21 16:48:29 -2489.481093 0.0186 MDMin: 22 16:48:30 -2489.481916 0.0182 MDMin: 23 16:48:32 -2489.482686 0.0188 MDMin: 24 16:48:33 -2489.483174 0.0174 MDMin: 25 16:48:34 -2489.483598 0.0158 MDMin: 26 16:48:36 -2489.484146 0.0157 MDMin: 27 16:48:37 -2489.484792 0.0152 MDMin: 28 16:48:38 -2489.485362 0.0191 MDMin: 29 16:48:39 -2489.485708 0.0141 MDMin: 30 16:48:41 -2489.486063 0.0135 MDMin: 31 16:48:43 -2489.486524 0.0130 MDMin: 32 16:48:44 -2489.487045 0.0134 MDMin: 33 16:48:46 -2489.487465 0.0180 MDMin: 34 16:48:47 -2489.487727 0.0117 MDMin: 35 16:48:48 -2489.488039 0.0112 MDMin: 36 16:48:49 -2489.488444 0.0110 MDMin: 37 16:48:50 -2489.488879 0.0149 MDMin: 38 16:48:52 -2489.489194 0.0125 MDMin: 39 16:48:54 -2489.489400 0.0100 MDMin: 40 16:48:55 -2489.489674 0.0095 MDMin: 41 16:48:56 -2489.490035 0.0095 MDMin: 42 16:48:57 -2489.490417 0.0120 MDMin: 43 16:48:58 -2489.490669 0.0128 MDMin: 44 16:48:59 -2489.490829 0.0087 MDMin: 45 16:49:00 -2489.491064 0.0086 MDMin: 46 16:49:01 -2489.491383 0.0083 MDMin: 47 16:49:02 -2489.491736 0.0113 MDMin: 48 16:49:03 -2489.491965 0.0120 MDMin: 49 16:49:04 -2489.492076 0.0078 MDMin: 50 16:49:05 -2489.492273 0.0076 MDMin: 51 16:49:06 -2489.492554 0.0074 MDMin: 52 16:49:08 -2489.492908 0.0071 MDMin: 53 16:49:08 -2489.493277 0.0131 MDMin: 54 16:49:10 -2489.493432 0.0105 MDMin: 55 16:49:11 -2489.493483 0.0066 MDMin: 56 16:49:12 -2489.493620 0.0066 MDMin: 57 16:49:13 -2489.493802 0.0065 MDMin: 58 16:49:15 -2489.494002 0.0065 MDMin: 59 16:49:15 -2489.494162 0.0084 MDMin: 60 16:49:16 -2489.494255 0.0061 MDMin: 61 16:49:18 -2489.494375 0.0058 MDMin: 62 16:49:18 -2489.494536 0.0059 MDMin: 63 16:49:20 -2489.494716 0.0070 MDMin: 64 16:49:21 -2489.494849 0.0071 MDMin: 65 16:49:22 -2489.494921 0.0054 MDMin: 66 16:49:22 -2489.495025 0.0054 MDMin: 67 16:49:23 -2489.495168 0.0052 MDMin: 68 16:49:24 -2489.495332 0.0052 MDMin: 69 16:49:26 -2489.495451 0.0075 MDMin: 70 16:49:27 -2489.495505 0.0049 MDMin: 71 16:49:28 -2489.495593 0.0048 MDMin: 72 16:49:29 -2489.495720 0.0047 MDMin: 73 16:49:30 -2489.495876 0.0049 MDMin: 74 16:49:32 -2489.496024 0.0076 MDMin: 75 16:49:32 -2489.496077 0.0046 MDMin: 76 16:49:33 -2489.496128 0.0043 MDMin: 77 16:49:35 -2489.496207 0.0041 MDMin: 78 16:49:36 -2489.496313 0.0041 MDMin: 79 16:49:37 -2489.496426 0.0052 MDMin: 80 16:49:38 -2489.496500 0.0053 MDMin: 81 16:49:40 -2489.496529 0.0038 MDMin: 82 16:49:41 -2489.496589 0.0037 MDMin: 83 16:49:42 -2489.496674 0.0036 MDMin: 84 16:49:43 -2489.496779 0.0039 MDMin: 85 16:49:44 -2489.496882 0.0055 MDMin: 86 16:49:45 -2489.496920 0.0040 MDMin: 87 16:49:46 -2489.496947 0.0034 MDMin: 88 16:49:47 -2489.496995 0.0033 MDMin: 89 16:49:48 -2489.497063 0.0032 MDMin: 90 16:49:49 -2489.497149 0.0033 MDMin: 91 16:49:51 -2489.497240 0.0036 MDMin: 92 16:49:52 -2489.497294 0.0051 MDMin: 93 16:49:53 -2489.497303 0.0037 MDMin: 94 16:49:54 -2489.497333 0.0029 MDMin: 95 16:49:54 -2489.497363 0.0030 MDMin: 96 16:49:55 -2489.497403 0.0028 MDMin: 97 16:49:56 -2489.497448 0.0032 MDMin: 98 16:49:57 -2489.497488 0.0029 MDMin: 99 16:49:58 -2489.497512 0.0030 MDMin: 100 16:50:00 -2489.497538 0.0027 MDMin: 101 16:50:01 -2489.497572 0.0028 MDMin: 102 16:50:02 -2489.497611 0.0026 MDMin: 103 16:50:03 -2489.497644 0.0031 MDMin: 104 16:50:04 -2489.497665 0.0025 MDMin: 105 16:50:05 -2489.497687 0.0026 MDMin: 106 16:50:06 -2489.497717 0.0024 MDMin: 107 16:50:07 -2489.497750 0.0027 MDMin: 108 16:50:08 -2489.497777 0.0025 MDMin: 109 16:50:09 -2489.497794 0.0025 MDMin: 110 16:50:10 -2489.497814 0.0023 MDMin: 111 16:50:11 -2489.497839 0.0024 MDMin: 112 16:50:12 -2489.497869 0.0022 MDMin: 113 16:50:13 -2489.497892 0.0026 MDMin: 114 16:50:14 -2489.497906 0.0022 MDMin: 115 16:50:15 -2489.497923 0.0022 MDMin: 116 16:50:16 -2489.497944 0.0021 MDMin: 117 16:50:17 -2489.497970 0.0023 MDMin: 118 16:50:18 -2489.497990 0.0022 MDMin: 119 16:50:19 -2489.498001 0.0021 MDMin: 120 16:50:20 -2489.498016 0.0020 MDMin: 121 16:50:20 -2489.498036 0.0021 MDMin: 122 16:50:21 -2489.498058 0.0019 MDMin: 123 16:50:22 -2489.498075 0.0022 MDMin: 124 16:50:23 -2489.498084 0.0019 MDMin: 125 16:50:24 -2489.498097 0.0019 MDMin: 126 16:50:25 -2489.498115 0.0018 MDMin: 127 16:50:26 -2489.498135 0.0020 MDMin: 128 16:50:27 -2489.498151 0.0020 MDMin: 129 16:50:28 -2489.498158 0.0018 MDMin: 130 16:50:28 -2489.498168 0.0017 MDMin: 131 16:50:29 -2489.498184 0.0017 MDMin: 132 16:50:30 -2489.498203 0.0016 MDMin: 133 16:50:31 -2489.498220 0.0020 MDMin: 134 16:50:33 -2489.498226 0.0016 MDMin: 135 16:50:33 -2489.498234 0.0016 MDMin: 136 16:50:35 -2489.498245 0.0015 MDMin: 137 16:50:36 -2489.498260 0.0016 MDMin: 138 16:50:37 -2489.498273 0.0019 MDMin: 139 16:50:38 -2489.498279 0.0016 MDMin: 140 16:50:38 -2489.498285 0.0015 MDMin: 141 16:50:39 -2489.498294 0.0015 MDMin: 142 16:50:40 -2489.498305 0.0015 MDMin: 143 16:50:42 -2489.498316 0.0016 MDMin: 144 16:50:43 -2489.498321 0.0015 MDMin: 145 16:50:44 -2489.498326 0.0014 MDMin: 146 16:50:45 -2489.498334 0.0014 MDMin: 147 16:50:46 -2489.498343 0.0014 MDMin: 148 16:50:47 -2489.498352 0.0016 MDMin: 149 16:50:47 -2489.498356 0.0014 MDMin: 150 16:50:48 -2489.498361 0.0013 MDMin: 151 16:50:49 -2489.498367 0.0013 MDMin: 152 16:50:50 -2489.498374 0.0013 MDMin: 153 16:50:50 -2489.498382 0.0013 MDMin: 154 16:50:51 -2489.498387 0.0014 MDMin: 155 16:50:52 -2489.498390 0.0012 MDMin: 156 16:50:53 -2489.498395 0.0012 MDMin: 157 16:50:53 -2489.498402 0.0012 MDMin: 158 16:50:54 -2489.498409 0.0014 MDMin: 159 16:50:55 -2489.498413 0.0012 MDMin: 160 16:50:56 -2489.498416 0.0011 MDMin: 161 16:50:57 -2489.498420 0.0011 MDMin: 162 16:50:57 -2489.498426 0.0011 MDMin: 163 16:50:58 -2489.498434 0.0011 MDMin: 164 16:50:59 -2489.498440 0.0014 MDMin: 165 16:51:00 -2489.498442 0.0011 MDMin: 166 16:51:01 -2489.498445 0.0011 MDMin: 167 16:51:02 -2489.498450 0.0010 MDMin: 168 16:51:02 -2489.498457 0.0011 MDMin: 169 16:51:03 -2489.498464 0.0011 MDMin: 170 16:51:04 -2489.498468 0.0013 MDMin: 171 16:51:04 -2489.498469 0.0011 MDMin: 172 16:51:05 -2489.498472 0.0010 Optimization terminated successfully. Current function value: 2489.494682 Iterations: 15 Function evaluations: 30 Formation Energy: 2.588880178369891 Migration Energy: 0.5547634503991503 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5504252747236933, 2.5909966374671285] [5, 0.5533291073547844, 2.5893656362713955] [6, 0.5547634503991503, 2.588880178369891] [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: [0.5504252747236933, 0.5533291073547844] Fitting Results: (array([ 0.55637575, -0.38083051]), 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: [0.5533291073547844, 0.5547634503991503] Fitting Results: (array([ 0.5567337 , -0.42557431]), 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: [0.5504252747236933, 0.5533291073547844, 0.5547634503991503] Fitting Results: (array([ 0.55653318, -0.39220877]), array([6.94445042e-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: [2.5909966374671285, 2.5893656362713955] Fitting Results: (array([2.58765442, 0.2139018 ]), 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: [2.5893656362713955, 2.588880178369891] Fitting Results: (array([2.58821334, 0.14403696]), 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: [2.5909966374671285, 2.5893656362713955, 2.588880178369891] Fitting Results: (array([2.58790024, 0.19613531]), array([1.69312658e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5567337018337191, 0.00020051987516311875] Vacancy Formation Energy: [2.588213340593099, 0.00031310009421048335] 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" 0.5567337018337191 "source-unit" "eV" "source-std-uncert-value" 0.00020051987516311875 } "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" 4.039798453450203 "source-unit" "angstrom" } "host-b" { "source-value" 4.039798453450203 "source-unit" "angstrom" } "host-c" { "source-value" 4.039798453450203 "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" [ "Al" ] } } { "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" 2.588213340593099 "source-unit" "eV" "source-std-uncert-value" 0.00031310009421048335 } "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" 4.039798453450203 "source-unit" "angstrom" } "host-b" { "source-value" 4.039798453450203 "source-unit" "angstrom" } "host-c" { "source-value" 4.039798453450203 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.553364198126589 "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" 4.039798453450203 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.039798453450203 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.039798453450203 "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" [ "Al" ] } } ]