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 Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Al__MO_279544746097_001 fcc [4.03979843855] 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 22:56:50 -732.273753 2.1401 MDMin: 1 22:56:50 -732.619451 1.5740 MDMin: 2 22:56:50 -733.084873 0.4153 MDMin: 3 22:56:51 -733.260029 0.1558 MDMin: 4 22:56:51 -733.299484 0.1518 MDMin: 5 22:56:51 -733.318980 0.0987 MDMin: 6 22:56:51 -733.329793 0.0632 MDMin: 7 22:56:52 -733.339389 0.0627 MDMin: 8 22:56:52 -733.344338 0.0708 MDMin: 9 22:56:52 -733.350347 0.0437 MDMin: 10 22:56:52 -733.353979 0.0345 MDMin: 11 22:56:52 -733.357195 0.0308 MDMin: 12 22:56:53 -733.360816 0.0291 MDMin: 13 22:56:53 -733.363330 0.0417 MDMin: 14 22:56:53 -733.365429 0.0425 MDMin: 15 22:56:53 -733.367354 0.0249 MDMin: 16 22:56:54 -733.368841 0.0237 MDMin: 17 22:56:54 -733.370698 0.0238 MDMin: 18 22:56:54 -733.372582 0.0261 MDMin: 19 22:56:54 -733.373889 0.0410 MDMin: 20 22:56:54 -733.374661 0.0203 MDMin: 21 22:56:55 -733.375583 0.0196 MDMin: 22 22:56:55 -733.376799 0.0194 MDMin: 23 22:56:55 -733.378118 0.0239 MDMin: 24 22:56:55 -733.378952 0.0279 MDMin: 25 22:56:55 -733.379247 0.0170 MDMin: 26 22:56:56 -733.379857 0.0169 MDMin: 27 22:56:56 -733.380660 0.0161 MDMin: 28 22:56:56 -733.381512 0.0190 MDMin: 29 22:56:56 -733.382020 0.0200 MDMin: 30 22:56:56 -733.382239 0.0139 MDMin: 31 22:56:57 -733.382658 0.0138 MDMin: 32 22:56:57 -733.383237 0.0131 MDMin: 33 22:56:57 -733.383916 0.0149 MDMin: 34 22:56:57 -733.384461 0.0250 MDMin: 35 22:56:58 -733.384603 0.0113 MDMin: 36 22:56:58 -733.384887 0.0114 MDMin: 37 22:56:58 -733.385268 0.0105 MDMin: 38 22:56:58 -733.385688 0.0128 MDMin: 39 22:56:58 -733.385995 0.0166 MDMin: 40 22:56:59 -733.386084 0.0093 MDMin: 41 22:56:59 -733.386278 0.0096 MDMin: 42 22:56:59 -733.386530 0.0088 MDMin: 43 22:56:59 -733.386795 0.0109 MDMin: 44 22:56:59 -733.386958 0.0112 MDMin: 45 22:57:00 -733.387030 0.0076 MDMin: 46 22:57:00 -733.387156 0.0074 MDMin: 47 22:57:00 -733.387338 0.0071 MDMin: 48 22:57:00 -733.387556 0.0072 MDMin: 49 22:57:01 -733.387759 0.0100 MDMin: 50 22:57:01 -733.387826 0.0069 MDMin: 51 22:57:01 -733.387875 0.0058 MDMin: 52 22:57:01 -733.387959 0.0057 MDMin: 53 22:57:01 -733.388074 0.0055 MDMin: 54 22:57:02 -733.388211 0.0056 MDMin: 55 22:57:02 -733.388341 0.0087 MDMin: 56 22:57:02 -733.388391 0.0069 MDMin: 57 22:57:03 -733.388404 0.0053 MDMin: 58 22:57:03 -733.388443 0.0048 MDMin: 59 22:57:03 -733.388493 0.0047 MDMin: 60 22:57:03 -733.388550 0.0049 MDMin: 61 22:57:04 -733.388600 0.0052 MDMin: 62 22:57:04 -733.388627 0.0043 MDMin: 63 22:57:04 -733.388657 0.0040 MDMin: 64 22:57:04 -733.388696 0.0040 MDMin: 65 22:57:05 -733.388739 0.0041 MDMin: 66 22:57:05 -733.388772 0.0045 MDMin: 67 22:57:05 -733.388790 0.0035 MDMin: 68 22:57:05 -733.388814 0.0034 MDMin: 69 22:57:06 -733.388845 0.0034 MDMin: 70 22:57:06 -733.388878 0.0037 MDMin: 71 22:57:06 -733.388900 0.0036 MDMin: 72 22:57:06 -733.388912 0.0028 MDMin: 73 22:57:07 -733.388930 0.0028 MDMin: 74 22:57:07 -733.388956 0.0027 MDMin: 75 22:57:07 -733.388985 0.0029 MDMin: 76 22:57:07 -733.389007 0.0039 MDMin: 77 22:57:08 -733.389013 0.0024 MDMin: 78 22:57:08 -733.389027 0.0023 MDMin: 79 22:57:08 -733.389045 0.0024 MDMin: 80 22:57:09 -733.389063 0.0026 MDMin: 81 22:57:09 -733.389073 0.0024 MDMin: 82 22:57:09 -733.389079 0.0020 MDMin: 83 22:57:09 -733.389089 0.0019 MDMin: 84 22:57:10 -733.389103 0.0019 MDMin: 85 22:57:10 -733.389120 0.0020 MDMin: 86 22:57:10 -733.389131 0.0026 MDMin: 87 22:57:10 -733.389134 0.0017 MDMin: 88 22:57:10 -733.389141 0.0016 MDMin: 89 22:57:11 -733.389151 0.0017 MDMin: 90 22:57:11 -733.389161 0.0018 MDMin: 91 22:57:11 -733.389166 0.0017 MDMin: 92 22:57:12 -733.389170 0.0015 MDMin: 93 22:57:12 -733.389176 0.0015 MDMin: 94 22:57:12 -733.389184 0.0015 MDMin: 95 22:57:12 -733.389192 0.0015 MDMin: 96 22:57:13 -733.389197 0.0015 MDMin: 97 22:57:13 -733.389199 0.0013 MDMin: 98 22:57:13 -733.389204 0.0013 MDMin: 99 22:57:13 -733.389210 0.0012 MDMin: 100 22:57:14 -733.389219 0.0012 MDMin: 101 22:57:14 -733.389228 0.0012 MDMin: 102 22:57:14 -733.389237 0.0020 MDMin: 103 22:57:15 -733.389238 0.0010 MDMin: 104 22:57:15 -733.389242 0.0011 MDMin: 105 22:57:15 -733.389246 0.0011 MDMin: 106 22:57:15 -733.389250 0.0011 MDMin: 107 22:57:16 -733.389252 0.0010 Optimization terminated successfully. Current function value: 733.385544 Iterations: 15 Function evaluations: 30 Formation Energy: 2.59099258941 Migration Energy: 0.55043153929 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:22 -1437.028513 2.1432 MDMin: 1 22:57:22 -1437.375062 1.5756 MDMin: 2 22:57:23 -1437.841022 0.4146 MDMin: 3 22:57:23 -1438.015944 0.1556 MDMin: 4 22:57:24 -1438.055115 0.1523 MDMin: 5 22:57:24 -1438.074770 0.0978 MDMin: 6 22:57:24 -1438.085587 0.0630 MDMin: 7 22:57:25 -1438.095056 0.0649 MDMin: 8 22:57:25 -1438.099422 0.0781 MDMin: 9 22:57:25 -1438.105357 0.0420 MDMin: 10 22:57:26 -1438.108197 0.0337 MDMin: 11 22:57:26 -1438.110970 0.0297 MDMin: 12 22:57:27 -1438.114058 0.0292 MDMin: 13 22:57:27 -1438.116421 0.0484 MDMin: 14 22:57:28 -1438.118310 0.0410 MDMin: 15 22:57:28 -1438.119232 0.0226 MDMin: 16 22:57:29 -1438.120447 0.0217 MDMin: 17 22:57:29 -1438.122074 0.0218 MDMin: 18 22:57:29 -1438.123922 0.0252 MDMin: 19 22:57:30 -1438.125287 0.0509 MDMin: 20 22:57:30 -1438.125702 0.0182 MDMin: 21 22:57:31 -1438.126523 0.0179 MDMin: 22 22:57:31 -1438.127593 0.0174 MDMin: 23 22:57:31 -1438.128725 0.0240 MDMin: 24 22:57:32 -1438.129429 0.0277 MDMin: 25 22:57:32 -1438.129763 0.0149 MDMin: 26 22:57:33 -1438.130349 0.0147 MDMin: 27 22:57:33 -1438.131165 0.0143 MDMin: 28 22:57:33 -1438.132135 0.0157 MDMin: 29 22:57:34 -1438.132940 0.0394 MDMin: 30 22:57:34 -1438.133178 0.0127 MDMin: 31 22:57:35 -1438.133599 0.0125 MDMin: 32 22:57:35 -1438.134192 0.0122 MDMin: 33 22:57:36 -1438.134915 0.0119 MDMin: 34 22:57:36 -1438.135596 0.0243 MDMin: 35 22:57:37 -1438.135844 0.0117 MDMin: 36 22:57:37 -1438.136049 0.0105 MDMin: 37 22:57:38 -1438.136378 0.0104 MDMin: 38 22:57:38 -1438.136824 0.0097 MDMin: 39 22:57:38 -1438.137348 0.0103 MDMin: 40 22:57:39 -1438.137775 0.0188 MDMin: 41 22:57:39 -1438.137902 0.0090 MDMin: 42 22:57:40 -1438.138131 0.0087 MDMin: 43 22:57:40 -1438.138453 0.0084 MDMin: 44 22:57:40 -1438.138853 0.0081 MDMin: 45 22:57:41 -1438.139286 0.0124 MDMin: 46 22:57:41 -1438.139527 0.0203 MDMin: 47 22:57:42 -1438.139565 0.0114 MDMin: 48 22:57:42 -1438.139689 0.0083 MDMin: 49 22:57:42 -1438.139818 0.0071 MDMin: 50 22:57:43 -1438.139988 0.0075 MDMin: 51 22:57:43 -1438.140184 0.0080 MDMin: 52 22:57:43 -1438.140353 0.0099 MDMin: 53 22:57:44 -1438.140448 0.0064 MDMin: 54 22:57:44 -1438.140549 0.0065 MDMin: 55 22:57:44 -1438.140682 0.0060 MDMin: 56 22:57:45 -1438.140835 0.0073 MDMin: 57 22:57:45 -1438.140967 0.0095 MDMin: 58 22:57:46 -1438.141040 0.0062 MDMin: 59 22:57:46 -1438.141120 0.0053 MDMin: 60 22:57:47 -1438.141225 0.0058 MDMin: 61 22:57:47 -1438.141347 0.0063 MDMin: 62 22:57:47 -1438.141450 0.0080 MDMin: 63 22:57:48 -1438.141507 0.0047 MDMin: 64 22:57:48 -1438.141570 0.0051 MDMin: 65 22:57:49 -1438.141654 0.0045 MDMin: 66 22:57:49 -1438.141751 0.0055 MDMin: 67 22:57:50 -1438.141828 0.0072 MDMin: 68 22:57:50 -1438.141872 0.0048 MDMin: 69 22:57:51 -1438.141923 0.0042 MDMin: 70 22:57:51 -1438.141990 0.0045 MDMin: 71 22:57:51 -1438.142068 0.0048 MDMin: 72 22:57:52 -1438.142131 0.0063 MDMin: 73 22:57:52 -1438.142164 0.0038 MDMin: 74 22:57:53 -1438.142205 0.0040 MDMin: 75 22:57:53 -1438.142259 0.0036 MDMin: 76 22:57:54 -1438.142322 0.0043 MDMin: 77 22:57:54 -1438.142372 0.0056 MDMin: 78 22:57:55 -1438.142397 0.0037 MDMin: 79 22:57:55 -1438.142429 0.0034 MDMin: 80 22:57:56 -1438.142473 0.0035 MDMin: 81 22:57:56 -1438.142524 0.0036 MDMin: 82 22:57:57 -1438.142564 0.0049 MDMin: 83 22:57:57 -1438.142582 0.0031 MDMin: 84 22:57:58 -1438.142608 0.0031 MDMin: 85 22:57:58 -1438.142644 0.0029 MDMin: 86 22:57:59 -1438.142683 0.0032 MDMin: 87 22:57:59 -1438.142718 0.0043 MDMin: 88 22:57:59 -1438.142732 0.0028 MDMin: 89 22:58:00 -1438.142752 0.0027 MDMin: 90 22:58:01 -1438.142781 0.0027 MDMin: 91 22:58:01 -1438.142815 0.0024 MDMin: 92 22:58:02 -1438.142843 0.0037 MDMin: 93 22:58:02 -1438.142854 0.0024 MDMin: 94 22:58:03 -1438.142869 0.0024 MDMin: 95 22:58:03 -1438.142891 0.0023 MDMin: 96 22:58:03 -1438.142917 0.0024 MDMin: 97 22:58:04 -1438.142940 0.0032 MDMin: 98 22:58:04 -1438.142949 0.0022 MDMin: 99 22:58:05 -1438.142960 0.0021 MDMin: 100 22:58:05 -1438.142976 0.0021 MDMin: 101 22:58:05 -1438.142995 0.0020 MDMin: 102 22:58:06 -1438.143011 0.0026 MDMin: 103 22:58:06 -1438.143019 0.0018 MDMin: 104 22:58:07 -1438.143028 0.0019 MDMin: 105 22:58:07 -1438.143040 0.0018 MDMin: 106 22:58:07 -1438.143055 0.0019 MDMin: 107 22:58:08 -1438.143068 0.0022 MDMin: 108 22:58:08 -1438.143074 0.0017 MDMin: 109 22:58:09 -1438.143081 0.0016 MDMin: 110 22:58:09 -1438.143090 0.0017 MDMin: 111 22:58:09 -1438.143102 0.0016 MDMin: 112 22:58:10 -1438.143112 0.0022 MDMin: 113 22:58:10 -1438.143117 0.0015 MDMin: 114 22:58:10 -1438.143123 0.0015 MDMin: 115 22:58:11 -1438.143130 0.0017 MDMin: 116 22:58:11 -1438.143138 0.0017 MDMin: 117 22:58:12 -1438.143147 0.0020 MDMin: 118 22:58:12 -1438.143152 0.0014 MDMin: 119 22:58:13 -1438.143156 0.0014 MDMin: 120 22:58:13 -1438.143162 0.0013 MDMin: 121 22:58:13 -1438.143169 0.0014 MDMin: 122 22:58:14 -1438.143176 0.0018 MDMin: 123 22:58:14 -1438.143181 0.0016 MDMin: 124 22:58:15 -1438.143184 0.0013 MDMin: 125 22:58:15 -1438.143188 0.0013 MDMin: 126 22:58:15 -1438.143194 0.0016 MDMin: 127 22:58:16 -1438.143200 0.0019 MDMin: 128 22:58:16 -1438.143205 0.0015 MDMin: 129 22:58:16 -1438.143207 0.0012 MDMin: 130 22:58:17 -1438.143211 0.0012 MDMin: 131 22:58:17 -1438.143216 0.0012 MDMin: 132 22:58:18 -1438.143222 0.0012 MDMin: 133 22:58:18 -1438.143226 0.0017 MDMin: 134 22:58:19 -1438.143227 0.0011 MDMin: 135 22:58:19 -1438.143230 0.0011 MDMin: 136 22:58:20 -1438.143234 0.0016 MDMin: 137 22:58:20 -1438.143239 0.0022 MDMin: 138 22:58:21 -1438.143245 0.0021 MDMin: 139 22:58:21 -1438.143249 0.0024 MDMin: 140 22:58:22 -1438.143252 0.0010 MDMin: 141 22:58:22 -1438.143254 0.0010 Optimization terminated successfully. Current function value: 1438.139486 Iterations: 15 Function evaluations: 30 Formation Energy: 2.58935359052 Migration Energy: 0.553344088623 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:58:31 -2488.384641 2.1438 MDMin: 1 22:58:31 -2488.731407 1.5757 MDMin: 2 22:58:32 -2489.197477 0.4142 MDMin: 3 22:58:32 -2489.372340 0.1556 MDMin: 4 22:58:33 -2489.411456 0.1526 MDMin: 5 22:58:34 -2489.431105 0.0977 MDMin: 6 22:58:34 -2489.441925 0.0629 MDMin: 7 22:58:35 -2489.451394 0.0648 MDMin: 8 22:58:36 -2489.455673 0.0780 MDMin: 9 22:58:36 -2489.461662 0.0409 MDMin: 10 22:58:37 -2489.464427 0.0336 MDMin: 11 22:58:37 -2489.467152 0.0297 MDMin: 12 22:58:38 -2489.470101 0.0290 MDMin: 13 22:58:39 -2489.472074 0.0480 MDMin: 14 22:58:40 -2489.474024 0.0346 MDMin: 15 22:58:40 -2489.474960 0.0223 MDMin: 16 22:58:41 -2489.476084 0.0219 MDMin: 17 22:58:41 -2489.477571 0.0214 MDMin: 18 22:58:42 -2489.479181 0.0301 MDMin: 19 22:58:43 -2489.480123 0.0416 MDMin: 20 22:58:44 -2489.480398 0.0188 MDMin: 21 22:58:44 -2489.481088 0.0186 MDMin: 22 22:58:45 -2489.481913 0.0181 MDMin: 23 22:58:46 -2489.482685 0.0188 MDMin: 24 22:58:46 -2489.483173 0.0174 MDMin: 25 22:58:47 -2489.483595 0.0158 MDMin: 26 22:58:48 -2489.484143 0.0157 MDMin: 27 22:58:48 -2489.484791 0.0152 MDMin: 28 22:58:49 -2489.485364 0.0192 MDMin: 29 22:58:50 -2489.485710 0.0141 MDMin: 30 22:58:50 -2489.486063 0.0134 MDMin: 31 22:58:51 -2489.486523 0.0130 MDMin: 32 22:58:52 -2489.487044 0.0134 MDMin: 33 22:58:52 -2489.487468 0.0181 MDMin: 34 22:58:53 -2489.487729 0.0117 MDMin: 35 22:58:54 -2489.488040 0.0111 MDMin: 36 22:58:54 -2489.488444 0.0110 MDMin: 37 22:58:55 -2489.488879 0.0148 MDMin: 38 22:58:56 -2489.489196 0.0126 MDMin: 39 22:58:56 -2489.489401 0.0100 MDMin: 40 22:58:57 -2489.489675 0.0095 MDMin: 41 22:58:58 -2489.490035 0.0095 MDMin: 42 22:58:58 -2489.490417 0.0120 MDMin: 43 22:58:59 -2489.490671 0.0129 MDMin: 44 22:59:00 -2489.490830 0.0087 MDMin: 45 22:59:00 -2489.491065 0.0086 MDMin: 46 22:59:01 -2489.491384 0.0083 MDMin: 47 22:59:02 -2489.491738 0.0112 MDMin: 48 22:59:03 -2489.491974 0.0121 MDMin: 49 22:59:03 -2489.492084 0.0078 MDMin: 50 22:59:04 -2489.492279 0.0076 MDMin: 51 22:59:05 -2489.492561 0.0074 MDMin: 52 22:59:05 -2489.492915 0.0070 MDMin: 53 22:59:06 -2489.493290 0.0123 MDMin: 54 22:59:07 -2489.493457 0.0116 MDMin: 55 22:59:07 -2489.493502 0.0072 MDMin: 56 22:59:08 -2489.493634 0.0066 MDMin: 57 22:59:09 -2489.493797 0.0065 MDMin: 58 22:59:09 -2489.493983 0.0065 MDMin: 59 22:59:10 -2489.494145 0.0079 MDMin: 60 22:59:11 -2489.494254 0.0062 MDMin: 61 22:59:11 -2489.494368 0.0059 MDMin: 62 22:59:12 -2489.494511 0.0059 MDMin: 63 22:59:13 -2489.494670 0.0066 MDMin: 64 22:59:13 -2489.494804 0.0062 MDMin: 65 22:59:14 -2489.494893 0.0057 MDMin: 66 22:59:15 -2489.494992 0.0054 MDMin: 67 22:59:15 -2489.495117 0.0055 MDMin: 68 22:59:16 -2489.495255 0.0053 MDMin: 69 22:59:17 -2489.495364 0.0064 MDMin: 70 22:59:18 -2489.495437 0.0050 MDMin: 71 22:59:18 -2489.495524 0.0049 MDMin: 72 22:59:19 -2489.495634 0.0048 MDMin: 73 22:59:20 -2489.495753 0.0057 MDMin: 74 22:59:21 -2489.495843 0.0049 MDMin: 75 22:59:21 -2489.495903 0.0046 MDMin: 76 22:59:22 -2489.495977 0.0045 MDMin: 77 22:59:23 -2489.496072 0.0046 MDMin: 78 22:59:23 -2489.496177 0.0044 MDMin: 79 22:59:24 -2489.496254 0.0053 MDMin: 80 22:59:24 -2489.496301 0.0041 MDMin: 81 22:59:25 -2489.496365 0.0040 MDMin: 82 22:59:26 -2489.496451 0.0040 MDMin: 83 22:59:26 -2489.496546 0.0047 MDMin: 84 22:59:27 -2489.496614 0.0045 MDMin: 85 22:59:28 -2489.496650 0.0037 MDMin: 86 22:59:28 -2489.496704 0.0036 MDMin: 87 22:59:29 -2489.496780 0.0037 MDMin: 88 22:59:29 -2489.496871 0.0035 MDMin: 89 22:59:30 -2489.496943 0.0052 MDMin: 90 22:59:31 -2489.496970 0.0033 MDMin: 91 22:59:31 -2489.497015 0.0033 MDMin: 92 22:59:32 -2489.497079 0.0032 MDMin: 93 22:59:33 -2489.497160 0.0034 MDMin: 94 22:59:34 -2489.497243 0.0044 MDMin: 95 22:59:34 -2489.497278 0.0038 MDMin: 96 22:59:35 -2489.497293 0.0031 MDMin: 97 22:59:36 -2489.497327 0.0029 MDMin: 98 22:59:37 -2489.497376 0.0030 MDMin: 99 22:59:37 -2489.497434 0.0028 MDMin: 100 22:59:38 -2489.497482 0.0039 MDMin: 101 22:59:39 -2489.497500 0.0027 MDMin: 102 22:59:39 -2489.497528 0.0028 MDMin: 103 22:59:40 -2489.497569 0.0027 MDMin: 104 22:59:41 -2489.497619 0.0029 MDMin: 105 22:59:41 -2489.497664 0.0037 MDMin: 106 22:59:42 -2489.497681 0.0026 MDMin: 107 22:59:43 -2489.497701 0.0025 MDMin: 108 22:59:43 -2489.497731 0.0025 MDMin: 109 22:59:44 -2489.497769 0.0024 MDMin: 110 22:59:45 -2489.497803 0.0030 MDMin: 111 22:59:45 -2489.497819 0.0023 MDMin: 112 22:59:46 -2489.497835 0.0024 MDMin: 113 22:59:47 -2489.497858 0.0023 MDMin: 114 22:59:48 -2489.497887 0.0024 MDMin: 115 22:59:48 -2489.497916 0.0026 MDMin: 116 22:59:49 -2489.497932 0.0024 MDMin: 117 22:59:49 -2489.497944 0.0022 MDMin: 118 22:59:50 -2489.497962 0.0021 MDMin: 119 22:59:51 -2489.497986 0.0021 MDMin: 120 22:59:51 -2489.498013 0.0024 MDMin: 121 22:59:52 -2489.498029 0.0023 MDMin: 122 22:59:53 -2489.498038 0.0020 MDMin: 123 22:59:53 -2489.498052 0.0020 MDMin: 124 22:59:54 -2489.498073 0.0019 MDMin: 125 22:59:55 -2489.498100 0.0019 MDMin: 126 22:59:55 -2489.498129 0.0021 MDMin: 127 22:59:56 -2489.498143 0.0024 MDMin: 128 22:59:57 -2489.498146 0.0018 MDMin: 129 22:59:58 -2489.498155 0.0018 MDMin: 130 22:59:58 -2489.498167 0.0018 MDMin: 131 22:59:59 -2489.498180 0.0018 MDMin: 132 23:00:00 -2489.498193 0.0018 MDMin: 133 23:00:00 -2489.498203 0.0018 MDMin: 134 23:00:01 -2489.498211 0.0017 MDMin: 135 23:00:02 -2489.498221 0.0016 MDMin: 136 23:00:02 -2489.498233 0.0017 MDMin: 137 23:00:03 -2489.498245 0.0017 MDMin: 138 23:00:04 -2489.498253 0.0016 MDMin: 139 23:00:04 -2489.498260 0.0016 MDMin: 140 23:00:05 -2489.498268 0.0016 MDMin: 141 23:00:06 -2489.498279 0.0015 MDMin: 142 23:00:06 -2489.498289 0.0016 MDMin: 143 23:00:07 -2489.498296 0.0015 MDMin: 144 23:00:08 -2489.498302 0.0015 MDMin: 145 23:00:08 -2489.498310 0.0014 MDMin: 146 23:00:09 -2489.498319 0.0014 MDMin: 147 23:00:09 -2489.498328 0.0015 MDMin: 148 23:00:10 -2489.498334 0.0014 MDMin: 149 23:00:11 -2489.498339 0.0013 MDMin: 150 23:00:11 -2489.498345 0.0013 MDMin: 151 23:00:12 -2489.498353 0.0013 MDMin: 152 23:00:13 -2489.498362 0.0014 MDMin: 153 23:00:14 -2489.498367 0.0014 MDMin: 154 23:00:14 -2489.498371 0.0013 MDMin: 155 23:00:15 -2489.498376 0.0012 MDMin: 156 23:00:16 -2489.498384 0.0012 MDMin: 157 23:00:17 -2489.498391 0.0014 MDMin: 158 23:00:17 -2489.498396 0.0013 MDMin: 159 23:00:18 -2489.498399 0.0012 MDMin: 160 23:00:19 -2489.498404 0.0012 MDMin: 161 23:00:19 -2489.498410 0.0012 MDMin: 162 23:00:20 -2489.498418 0.0012 MDMin: 163 23:00:21 -2489.498424 0.0014 MDMin: 164 23:00:22 -2489.498426 0.0011 MDMin: 165 23:00:22 -2489.498430 0.0011 MDMin: 166 23:00:23 -2489.498436 0.0011 MDMin: 167 23:00:23 -2489.498443 0.0011 MDMin: 168 23:00:24 -2489.498452 0.0010 MDMin: 169 23:00:24 -2489.498458 0.0015 MDMin: 170 23:00:25 -2489.498459 0.0012 MDMin: 171 23:00:26 -2489.498463 0.0010 Optimization terminated successfully. Current function value: 2489.494676 Iterations: 15 Function evaluations: 30 Formation Energy: 2.58885621962 Migration Energy: 0.554793416807 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5504315392898889, 2.5909925894137587] [5, 0.553344088623362, 2.589353590517703] [6, 0.5547934168066604, 2.588856219622812] [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: [0.5504315392898889, 0.553344088623362] Fitting Results: (array([ 0.55639988, -0.38197368]), 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: [0.553344088623362, 0.5547934168066604] Fitting Results: (array([ 0.55678425, -0.43002045]), 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: [0.5504315392898889, 0.553344088623362, 0.5547934168066604] Fitting Results: (array([ 0.55656893, -0.39419188]), array([8.007565e-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: [2.5909925894137587, 2.589353590517703] Fitting Results: (array([2.58763399, 0.21495067]), 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: [2.589353590517703, 2.588856219622812] Fitting Results: (array([2.58817302, 0.14757158]), 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: [2.5909925894137587, 2.589353590517703, 2.588856219622812] Fitting Results: (array([2.58787106, 0.19781631]), array([1.57478919e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.556784252223279, 0.00021796701301152573] Vacancy Formation Energy: [2.5881730178441167, 0.000302907785482891] FIRE Uncertainty: 2.39409041569e-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" 0.556784252223279 "source-unit" "eV" "source-std-uncert-value" 0.00021796701301152573 } "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" 4.03979843855 "source-unit" "angstrom" } "host-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-c" { "source-value" 4.03979843855 "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" 2.5881730178441167 "source-unit" "eV" "source-std-uncert-value" 0.000302907785482891 } "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" 4.03979843855 "source-unit" "angstrom" } "host-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "host-c" { "source-value" 4.03979843855 "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" -11.553364198126445 "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" 4.03979843855 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03979843855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03979843855 "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" ] } } ]