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: Cu Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_004 fcc [3.607352703809738] 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 11:58:06 -896.022273 3.1009 MDMin: 1 11:58:07 -896.676053 1.7868 MDMin: 2 11:58:07 -897.160297 0.5051 MDMin: 3 11:58:08 -897.259706 0.2322 MDMin: 4 11:58:08 -897.324702 0.1395 MDMin: 5 11:58:09 -897.356173 0.1315 MDMin: 6 11:58:10 -897.365707 0.1504 MDMin: 7 11:58:11 -897.375957 0.0784 MDMin: 8 11:58:11 -897.382290 0.0720 MDMin: 9 11:58:12 -897.387505 0.0653 MDMin: 10 11:58:13 -897.391939 0.0553 MDMin: 11 11:58:14 -897.395742 0.0530 MDMin: 12 11:58:14 -897.399042 0.0472 MDMin: 13 11:58:16 -897.402014 0.0460 MDMin: 14 11:58:16 -897.404732 0.0481 MDMin: 15 11:58:17 -897.407162 0.0451 MDMin: 16 11:58:17 -897.409353 0.0596 MDMin: 17 11:58:18 -897.411327 0.0503 MDMin: 18 11:58:19 -897.412976 0.0535 MDMin: 19 11:58:20 -897.414350 0.0578 MDMin: 20 11:58:21 -897.415577 0.0565 MDMin: 21 11:58:22 -897.416669 0.0513 MDMin: 22 11:58:22 -897.417647 0.0433 MDMin: 23 11:58:23 -897.418573 0.0487 MDMin: 24 11:58:24 -897.419464 0.0440 MDMin: 25 11:58:25 -897.420287 0.0442 MDMin: 26 11:58:27 -897.421041 0.0378 MDMin: 27 11:58:28 -897.421766 0.0324 MDMin: 28 11:58:29 -897.422468 0.0379 MDMin: 29 11:58:29 -897.423118 0.0310 MDMin: 30 11:58:30 -897.423713 0.0336 MDMin: 31 11:58:31 -897.424285 0.0277 MDMin: 32 11:58:31 -897.424840 0.0317 MDMin: 33 11:58:32 -897.425353 0.0267 MDMin: 34 11:58:32 -897.425820 0.0271 MDMin: 35 11:58:34 -897.426269 0.0236 MDMin: 36 11:58:34 -897.426705 0.0251 MDMin: 37 11:58:35 -897.427106 0.0229 MDMin: 38 11:58:36 -897.427470 0.0214 MDMin: 39 11:58:37 -897.427819 0.0207 MDMin: 40 11:58:38 -897.428160 0.0197 MDMin: 41 11:58:39 -897.428474 0.0198 MDMin: 42 11:58:40 -897.428756 0.0172 MDMin: 43 11:58:41 -897.429026 0.0177 MDMin: 44 11:58:42 -897.429291 0.0161 MDMin: 45 11:58:42 -897.429535 0.0170 MDMin: 46 11:58:43 -897.429752 0.0148 MDMin: 47 11:58:44 -897.429961 0.0151 MDMin: 48 11:58:45 -897.430166 0.0138 MDMin: 49 11:58:46 -897.430356 0.0145 MDMin: 50 11:58:46 -897.430523 0.0128 MDMin: 51 11:58:47 -897.430684 0.0129 MDMin: 52 11:58:48 -897.430843 0.0119 MDMin: 53 11:58:50 -897.430990 0.0124 MDMin: 54 11:58:51 -897.431119 0.0110 MDMin: 55 11:58:52 -897.431242 0.0111 MDMin: 56 11:58:54 -897.431365 0.0103 MDMin: 57 11:58:54 -897.431479 0.0106 MDMin: 58 11:58:55 -897.431579 0.0096 MDMin: 59 11:58:56 -897.431673 0.0095 MDMin: 60 11:58:57 -897.431768 0.0091 MDMin: 61 11:58:58 -897.431857 0.0092 MDMin: 62 11:58:59 -897.431933 0.0085 MDMin: 63 11:59:00 -897.432005 0.0083 MDMin: 64 11:59:01 -897.432079 0.0080 MDMin: 65 11:59:03 -897.432148 0.0079 MDMin: 66 11:59:03 -897.432207 0.0076 MDMin: 67 11:59:05 -897.432262 0.0072 MDMin: 68 11:59:05 -897.432319 0.0071 MDMin: 69 11:59:06 -897.432373 0.0070 MDMin: 70 11:59:07 -897.432419 0.0067 MDMin: 71 11:59:08 -897.432461 0.0063 MDMin: 72 11:59:09 -897.432505 0.0062 MDMin: 73 11:59:10 -897.432548 0.0061 MDMin: 74 11:59:11 -897.432583 0.0059 MDMin: 75 11:59:11 -897.432615 0.0055 MDMin: 76 11:59:12 -897.432649 0.0054 MDMin: 77 11:59:13 -897.432683 0.0055 MDMin: 78 11:59:15 -897.432710 0.0052 MDMin: 79 11:59:16 -897.432735 0.0048 MDMin: 80 11:59:16 -897.432761 0.0047 MDMin: 81 11:59:18 -897.432788 0.0048 MDMin: 82 11:59:19 -897.432810 0.0046 MDMin: 83 11:59:20 -897.432828 0.0042 MDMin: 84 11:59:21 -897.432849 0.0041 MDMin: 85 11:59:22 -897.432870 0.0042 MDMin: 86 11:59:23 -897.432887 0.0041 MDMin: 87 11:59:24 -897.432901 0.0036 MDMin: 88 11:59:26 -897.432917 0.0036 MDMin: 89 11:59:26 -897.432934 0.0037 MDMin: 90 11:59:28 -897.432948 0.0038 MDMin: 91 11:59:28 -897.432959 0.0032 MDMin: 92 11:59:29 -897.432971 0.0031 MDMin: 93 11:59:30 -897.432985 0.0033 MDMin: 94 11:59:32 -897.432996 0.0035 MDMin: 95 11:59:33 -897.433005 0.0028 MDMin: 96 11:59:34 -897.433014 0.0027 MDMin: 97 11:59:35 -897.433026 0.0028 MDMin: 98 11:59:36 -897.433035 0.0032 MDMin: 99 11:59:37 -897.433042 0.0025 MDMin: 100 11:59:38 -897.433049 0.0024 MDMin: 101 11:59:39 -897.433058 0.0024 MDMin: 102 11:59:40 -897.433066 0.0029 MDMin: 103 11:59:42 -897.433071 0.0021 MDMin: 104 11:59:43 -897.433077 0.0021 MDMin: 105 11:59:44 -897.433085 0.0021 MDMin: 106 11:59:45 -897.433092 0.0026 MDMin: 107 11:59:46 -897.433096 0.0019 MDMin: 108 11:59:47 -897.433101 0.0018 MDMin: 109 11:59:49 -897.433107 0.0018 MDMin: 110 11:59:51 -897.433113 0.0023 MDMin: 111 11:59:52 -897.433116 0.0017 MDMin: 112 11:59:53 -897.433120 0.0016 MDMin: 113 11:59:54 -897.433125 0.0016 MDMin: 114 11:59:55 -897.433130 0.0020 MDMin: 115 11:59:56 -897.433133 0.0015 MDMin: 116 11:59:56 -897.433136 0.0014 MDMin: 117 11:59:57 -897.433140 0.0014 MDMin: 118 11:59:58 -897.433145 0.0017 MDMin: 119 11:59:59 -897.433148 0.0015 MDMin: 120 12:00:00 -897.433150 0.0012 MDMin: 121 12:00:01 -897.433153 0.0013 MDMin: 122 12:00:03 -897.433158 0.0014 MDMin: 123 12:00:04 -897.433161 0.0016 MDMin: 124 12:00:05 -897.433162 0.0010 MDMin: 125 12:00:06 -897.433165 0.0011 MDMin: 126 12:00:07 -897.433170 0.0010 MDMin: 127 12:00:08 -897.433174 0.0018 MDMin: 128 12:00:09 -897.433175 0.0009 Optimization terminated successfully. Current function value: 897.428311 Iterations: 15 Function evaluations: 30 Formation Energy: 3.2159902414106227 Migration Energy: 0.7642897275443374 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:00:15 -1758.547776 3.1005 MDMin: 1 12:00:16 -1759.201563 1.7860 MDMin: 2 12:00:17 -1759.685398 0.5045 MDMin: 3 12:00:18 -1759.784568 0.2307 MDMin: 4 12:00:19 -1759.849503 0.1401 MDMin: 5 12:00:20 -1759.880989 0.1248 MDMin: 6 12:00:22 -1759.890018 0.1530 MDMin: 7 12:00:24 -1759.899758 0.0790 MDMin: 8 12:00:25 -1759.905503 0.0732 MDMin: 9 12:00:27 -1759.910181 0.0628 MDMin: 10 12:00:29 -1759.914032 0.0553 MDMin: 11 12:00:30 -1759.917269 0.0559 MDMin: 12 12:00:31 -1759.920094 0.0495 MDMin: 13 12:00:33 -1759.922737 0.0446 MDMin: 14 12:00:35 -1759.925042 0.0514 MDMin: 15 12:00:37 -1759.927099 0.0523 MDMin: 16 12:00:38 -1759.928956 0.0684 MDMin: 17 12:00:39 -1759.930514 0.0522 MDMin: 18 12:00:41 -1759.931811 0.0478 MDMin: 19 12:00:42 -1759.933044 0.0619 MDMin: 20 12:00:43 -1759.934161 0.0534 MDMin: 21 12:00:44 -1759.935114 0.0490 MDMin: 22 12:00:45 -1759.936026 0.0439 MDMin: 23 12:00:47 -1759.936962 0.0480 MDMin: 24 12:00:48 -1759.937844 0.0463 MDMin: 25 12:00:50 -1759.938617 0.0383 MDMin: 26 12:00:51 -1759.939365 0.0360 MDMin: 27 12:00:52 -1759.940141 0.0313 MDMin: 28 12:00:53 -1759.940880 0.0424 MDMin: 29 12:00:54 -1759.941529 0.0291 MDMin: 30 12:00:54 -1759.942152 0.0319 MDMin: 31 12:00:56 -1759.942801 0.0272 MDMin: 32 12:00:58 -1759.943425 0.0358 MDMin: 33 12:00:59 -1759.943970 0.0267 MDMin: 34 12:01:01 -1759.944488 0.0260 MDMin: 35 12:01:02 -1759.945029 0.0252 MDMin: 36 12:01:03 -1759.945554 0.0288 MDMin: 37 12:01:05 -1759.946013 0.0246 MDMin: 38 12:01:06 -1759.946441 0.0209 MDMin: 39 12:01:06 -1759.946890 0.0224 MDMin: 40 12:01:08 -1759.947333 0.0229 MDMin: 41 12:01:09 -1759.947718 0.0219 MDMin: 42 12:01:10 -1759.948071 0.0170 MDMin: 43 12:01:11 -1759.948442 0.0194 MDMin: 44 12:01:13 -1759.948814 0.0183 MDMin: 45 12:01:14 -1759.949138 0.0192 MDMin: 46 12:01:16 -1759.949429 0.0148 MDMin: 47 12:01:17 -1759.949735 0.0167 MDMin: 48 12:01:19 -1759.950048 0.0149 MDMin: 49 12:01:20 -1759.950322 0.0168 MDMin: 50 12:01:21 -1759.950561 0.0135 MDMin: 51 12:01:24 -1759.950813 0.0144 MDMin: 52 12:01:25 -1759.951075 0.0138 MDMin: 53 12:01:27 -1759.951306 0.0147 MDMin: 54 12:01:29 -1759.951504 0.0126 MDMin: 55 12:01:30 -1759.951710 0.0126 MDMin: 56 12:01:32 -1759.951929 0.0129 MDMin: 57 12:01:34 -1759.952125 0.0131 MDMin: 58 12:01:36 -1759.952288 0.0118 MDMin: 59 12:01:38 -1759.952456 0.0111 MDMin: 60 12:01:40 -1759.952639 0.0118 MDMin: 61 12:01:42 -1759.952806 0.0125 MDMin: 62 12:01:44 -1759.952942 0.0109 MDMin: 63 12:01:46 -1759.953078 0.0098 MDMin: 64 12:01:47 -1759.953230 0.0109 MDMin: 65 12:01:48 -1759.953372 0.0121 MDMin: 66 12:01:50 -1759.953485 0.0103 MDMin: 67 12:01:51 -1759.953596 0.0089 MDMin: 68 12:01:52 -1759.953720 0.0100 MDMin: 69 12:01:54 -1759.953841 0.0115 MDMin: 70 12:01:56 -1759.953937 0.0100 MDMin: 71 12:01:57 -1759.954026 0.0082 MDMin: 72 12:01:58 -1759.954128 0.0090 MDMin: 73 12:01:59 -1759.954231 0.0108 MDMin: 74 12:02:00 -1759.954313 0.0098 MDMin: 75 12:02:01 -1759.954385 0.0076 MDMin: 76 12:02:03 -1759.954468 0.0080 MDMin: 77 12:02:04 -1759.954555 0.0100 MDMin: 78 12:02:05 -1759.954626 0.0096 MDMin: 79 12:02:06 -1759.954683 0.0070 MDMin: 80 12:02:08 -1759.954750 0.0070 MDMin: 81 12:02:09 -1759.954825 0.0091 MDMin: 82 12:02:10 -1759.954886 0.0094 MDMin: 83 12:02:12 -1759.954932 0.0064 MDMin: 84 12:02:12 -1759.954986 0.0063 MDMin: 85 12:02:13 -1759.955049 0.0081 MDMin: 86 12:02:13 -1759.955102 0.0091 MDMin: 87 12:02:14 -1759.955140 0.0060 MDMin: 88 12:02:16 -1759.955184 0.0057 MDMin: 89 12:02:17 -1759.955236 0.0072 MDMin: 90 12:02:19 -1759.955282 0.0087 MDMin: 91 12:02:20 -1759.955314 0.0057 MDMin: 92 12:02:22 -1759.955348 0.0051 MDMin: 93 12:02:23 -1759.955391 0.0063 MDMin: 94 12:02:24 -1759.955431 0.0081 MDMin: 95 12:02:25 -1759.955458 0.0057 MDMin: 96 12:02:26 -1759.955485 0.0047 MDMin: 97 12:02:28 -1759.955520 0.0054 MDMin: 98 12:02:29 -1759.955555 0.0074 MDMin: 99 12:02:31 -1759.955579 0.0058 MDMin: 100 12:02:32 -1759.955600 0.0042 MDMin: 101 12:02:33 -1759.955627 0.0045 MDMin: 102 12:02:34 -1759.955658 0.0065 MDMin: 103 12:02:35 -1759.955680 0.0061 MDMin: 104 12:02:37 -1759.955696 0.0038 MDMin: 105 12:02:38 -1759.955718 0.0036 MDMin: 106 12:02:38 -1759.955745 0.0056 MDMin: 107 12:02:39 -1759.955765 0.0064 MDMin: 108 12:02:40 -1759.955777 0.0034 MDMin: 109 12:02:42 -1759.955795 0.0032 MDMin: 110 12:02:44 -1759.955818 0.0047 MDMin: 111 12:02:45 -1759.955838 0.0065 MDMin: 112 12:02:47 -1759.955847 0.0031 MDMin: 113 12:02:47 -1759.955861 0.0029 MDMin: 114 12:02:48 -1759.955880 0.0039 MDMin: 115 12:02:49 -1759.955898 0.0060 MDMin: 116 12:02:50 -1759.955906 0.0029 MDMin: 117 12:02:51 -1759.955917 0.0026 MDMin: 118 12:02:53 -1759.955931 0.0031 MDMin: 119 12:02:54 -1759.955946 0.0051 MDMin: 120 12:02:55 -1759.955955 0.0034 MDMin: 121 12:02:56 -1759.955962 0.0024 MDMin: 122 12:02:58 -1759.955973 0.0025 MDMin: 123 12:02:59 -1759.955987 0.0041 MDMin: 124 12:03:00 -1759.955995 0.0045 MDMin: 125 12:03:01 -1759.956000 0.0022 MDMin: 126 12:03:02 -1759.956009 0.0022 MDMin: 127 12:03:04 -1759.956022 0.0028 MDMin: 128 12:03:05 -1759.956033 0.0056 MDMin: 129 12:03:07 -1759.956037 0.0020 MDMin: 130 12:03:09 -1759.956044 0.0020 MDMin: 131 12:03:10 -1759.956053 0.0022 MDMin: 132 12:03:11 -1759.956063 0.0046 MDMin: 133 12:03:12 -1759.956067 0.0022 MDMin: 134 12:03:14 -1759.956071 0.0018 MDMin: 135 12:03:15 -1759.956077 0.0017 MDMin: 136 12:03:16 -1759.956086 0.0029 MDMin: 137 12:03:17 -1759.956091 0.0037 MDMin: 138 12:03:19 -1759.956094 0.0016 MDMin: 139 12:03:20 -1759.956099 0.0015 MDMin: 140 12:03:22 -1759.956107 0.0015 MDMin: 141 12:03:23 -1759.956118 0.0019 MDMin: 142 12:03:25 -1759.956126 0.0064 MDMin: 143 12:03:26 -1759.956127 0.0015 MDMin: 144 12:03:28 -1759.956132 0.0027 MDMin: 145 12:03:29 -1759.956135 0.0017 MDMin: 146 12:03:31 -1759.956137 0.0012 MDMin: 147 12:03:33 -1759.956141 0.0013 MDMin: 148 12:03:34 -1759.956146 0.0019 MDMin: 149 12:03:35 -1759.956149 0.0026 MDMin: 150 12:03:36 -1759.956150 0.0011 MDMin: 151 12:03:38 -1759.956153 0.0011 MDMin: 152 12:03:40 -1759.956158 0.0011 MDMin: 153 12:03:42 -1759.956164 0.0027 MDMin: 154 12:03:43 -1759.956166 0.0018 MDMin: 155 12:03:45 -1759.956166 0.0010 MDMin: 156 12:03:46 -1759.956169 0.0010 MDMin: 157 12:03:48 -1759.956173 0.0014 MDMin: 158 12:03:49 -1759.956175 0.0021 MDMin: 159 12:03:50 -1759.956176 0.0009 Optimization terminated successfully. Current function value: 1759.951222 Iterations: 15 Function evaluations: 30 Formation Energy: 3.21429712168856 Migration Energy: 0.7673705335978411 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:03:55 -3045.262656 3.1046 MDMin: 1 12:03:56 -3045.917831 1.7870 MDMin: 2 12:03:58 -3046.401919 0.5057 MDMin: 3 12:04:00 -3046.501119 0.2297 MDMin: 4 12:04:01 -3046.566273 0.1415 MDMin: 5 12:04:04 -3046.598222 0.1190 MDMin: 6 12:04:05 -3046.606558 0.1539 MDMin: 7 12:04:07 -3046.616624 0.0791 MDMin: 8 12:04:08 -3046.622304 0.0733 MDMin: 9 12:04:09 -3046.626971 0.0606 MDMin: 10 12:04:10 -3046.630726 0.0533 MDMin: 11 12:04:12 -3046.633824 0.0556 MDMin: 12 12:04:13 -3046.636469 0.0494 MDMin: 13 12:04:13 -3046.639030 0.0407 MDMin: 14 12:04:14 -3046.641136 0.0472 MDMin: 15 12:04:16 -3046.643000 0.0501 MDMin: 16 12:04:18 -3046.644676 0.0675 MDMin: 17 12:04:19 -3046.646104 0.0482 MDMin: 18 12:04:21 -3046.647261 0.0418 MDMin: 19 12:04:23 -3046.648397 0.0596 MDMin: 20 12:04:26 -3046.649389 0.0519 MDMin: 21 12:04:27 -3046.650181 0.0431 MDMin: 22 12:04:29 -3046.650968 0.0386 MDMin: 23 12:04:30 -3046.651810 0.0449 MDMin: 24 12:04:31 -3046.652573 0.0428 MDMin: 25 12:04:32 -3046.653203 0.0323 MDMin: 26 12:04:33 -3046.653838 0.0295 MDMin: 27 12:04:35 -3046.654528 0.0297 MDMin: 28 12:04:37 -3046.655161 0.0390 MDMin: 29 12:04:38 -3046.655686 0.0228 MDMin: 30 12:04:40 -3046.656215 0.0259 MDMin: 31 12:04:42 -3046.656795 0.0234 MDMin: 32 12:04:43 -3046.657335 0.0332 MDMin: 33 12:04:43 -3046.657781 0.0219 MDMin: 34 12:04:44 -3046.658226 0.0209 MDMin: 35 12:04:46 -3046.658720 0.0217 MDMin: 36 12:04:47 -3046.659187 0.0268 MDMin: 37 12:04:48 -3046.659570 0.0201 MDMin: 38 12:04:49 -3046.659947 0.0167 MDMin: 39 12:04:50 -3046.660370 0.0193 MDMin: 40 12:04:52 -3046.660777 0.0214 MDMin: 41 12:04:54 -3046.661111 0.0182 MDMin: 42 12:04:56 -3046.661431 0.0145 MDMin: 43 12:04:57 -3046.661793 0.0168 MDMin: 44 12:05:00 -3046.662151 0.0172 MDMin: 45 12:05:01 -3046.662444 0.0163 MDMin: 46 12:05:02 -3046.662717 0.0132 MDMin: 47 12:05:04 -3046.663028 0.0146 MDMin: 48 12:05:06 -3046.663344 0.0140 MDMin: 49 12:05:07 -3046.663603 0.0146 MDMin: 50 12:05:10 -3046.663836 0.0121 MDMin: 51 12:05:11 -3046.664103 0.0127 MDMin: 52 12:05:12 -3046.664382 0.0119 MDMin: 53 12:05:14 -3046.664613 0.0132 MDMin: 54 12:05:15 -3046.664812 0.0111 MDMin: 55 12:05:17 -3046.665041 0.0111 MDMin: 56 12:05:19 -3046.665289 0.0111 MDMin: 57 12:05:20 -3046.665496 0.0119 MDMin: 58 12:05:21 -3046.665667 0.0102 MDMin: 59 12:05:23 -3046.665863 0.0099 MDMin: 60 12:05:24 -3046.666082 0.0104 MDMin: 61 12:05:26 -3046.666269 0.0108 MDMin: 62 12:05:27 -3046.666416 0.0094 MDMin: 63 12:05:29 -3046.666584 0.0089 MDMin: 64 12:05:29 -3046.666776 0.0097 MDMin: 65 12:05:31 -3046.666945 0.0098 MDMin: 66 12:05:33 -3046.667074 0.0087 MDMin: 67 12:05:34 -3046.667216 0.0083 MDMin: 68 12:05:38 -3046.667385 0.0090 MDMin: 69 12:05:40 -3046.667537 0.0089 MDMin: 70 12:05:42 -3046.667651 0.0081 MDMin: 71 12:05:45 -3046.667771 0.0077 MDMin: 72 12:05:46 -3046.667917 0.0083 MDMin: 73 12:05:48 -3046.668055 0.0083 MDMin: 74 12:05:49 -3046.668157 0.0078 MDMin: 75 12:05:51 -3046.668258 0.0071 MDMin: 76 12:05:52 -3046.668384 0.0076 MDMin: 77 12:05:53 -3046.668509 0.0076 MDMin: 78 12:05:53 -3046.668601 0.0075 MDMin: 79 12:05:55 -3046.668686 0.0066 MDMin: 80 12:05:57 -3046.668793 0.0069 MDMin: 81 12:05:58 -3046.668906 0.0070 MDMin: 82 12:05:59 -3046.668990 0.0073 MDMin: 83 12:06:00 -3046.669062 0.0061 MDMin: 84 12:06:02 -3046.669152 0.0063 MDMin: 85 12:06:03 -3046.669254 0.0063 MDMin: 86 12:06:05 -3046.669333 0.0071 MDMin: 87 12:06:06 -3046.669393 0.0057 MDMin: 88 12:06:07 -3046.669469 0.0058 MDMin: 89 12:06:09 -3046.669561 0.0056 MDMin: 90 12:06:10 -3046.669635 0.0069 MDMin: 91 12:06:11 -3046.669685 0.0053 MDMin: 92 12:06:12 -3046.669750 0.0053 MDMin: 93 12:06:13 -3046.669831 0.0052 MDMin: 94 12:06:15 -3046.669900 0.0066 MDMin: 95 12:06:15 -3046.669944 0.0049 MDMin: 96 12:06:17 -3046.669998 0.0049 MDMin: 97 12:06:18 -3046.670068 0.0048 MDMin: 98 12:06:19 -3046.670131 0.0062 MDMin: 99 12:06:20 -3046.670171 0.0045 MDMin: 100 12:06:21 -3046.670215 0.0046 MDMin: 101 12:06:23 -3046.670274 0.0044 MDMin: 102 12:06:24 -3046.670332 0.0057 MDMin: 103 12:06:25 -3046.670369 0.0043 MDMin: 104 12:06:27 -3046.670404 0.0043 MDMin: 105 12:06:28 -3046.670454 0.0041 MDMin: 106 12:06:28 -3046.670506 0.0052 MDMin: 107 12:06:30 -3046.670542 0.0041 MDMin: 108 12:06:31 -3046.670571 0.0040 MDMin: 109 12:06:33 -3046.670612 0.0038 MDMin: 110 12:06:34 -3046.670660 0.0047 MDMin: 111 12:06:36 -3046.670696 0.0043 MDMin: 112 12:06:37 -3046.670719 0.0037 MDMin: 113 12:06:38 -3046.670753 0.0036 MDMin: 114 12:06:39 -3046.670798 0.0042 MDMin: 115 12:06:40 -3046.670834 0.0046 MDMin: 116 12:06:41 -3046.670853 0.0035 MDMin: 117 12:06:43 -3046.670881 0.0033 MDMin: 118 12:06:44 -3046.670921 0.0038 MDMin: 119 12:06:45 -3046.670955 0.0045 MDMin: 120 12:06:47 -3046.670972 0.0033 MDMin: 121 12:06:48 -3046.670994 0.0031 MDMin: 122 12:06:48 -3046.671027 0.0035 MDMin: 123 12:06:49 -3046.671058 0.0040 MDMin: 124 12:06:50 -3046.671074 0.0033 MDMin: 125 12:06:52 -3046.671091 0.0029 MDMin: 126 12:06:53 -3046.671116 0.0031 MDMin: 127 12:06:54 -3046.671145 0.0034 MDMin: 128 12:06:56 -3046.671163 0.0034 MDMin: 129 12:06:57 -3046.671175 0.0027 MDMin: 130 12:06:58 -3046.671195 0.0028 MDMin: 131 12:06:59 -3046.671223 0.0027 MDMin: 132 12:07:00 -3046.671244 0.0039 MDMin: 133 12:07:01 -3046.671253 0.0026 MDMin: 134 12:07:01 -3046.671270 0.0026 MDMin: 135 12:07:03 -3046.671295 0.0025 MDMin: 136 12:07:04 -3046.671319 0.0040 MDMin: 137 12:07:04 -3046.671328 0.0024 MDMin: 138 12:07:06 -3046.671339 0.0024 MDMin: 139 12:07:06 -3046.671356 0.0023 MDMin: 140 12:07:07 -3046.671376 0.0030 MDMin: 141 12:07:08 -3046.671387 0.0024 MDMin: 142 12:07:09 -3046.671394 0.0022 MDMin: 143 12:07:10 -3046.671407 0.0022 MDMin: 144 12:07:10 -3046.671427 0.0024 MDMin: 145 12:07:12 -3046.671445 0.0035 MDMin: 146 12:07:13 -3046.671450 0.0021 MDMin: 147 12:07:14 -3046.671459 0.0020 MDMin: 148 12:07:16 -3046.671473 0.0022 MDMin: 149 12:07:17 -3046.671488 0.0027 MDMin: 150 12:07:18 -3046.671495 0.0022 MDMin: 151 12:07:20 -3046.671500 0.0019 MDMin: 152 12:07:21 -3046.671510 0.0019 MDMin: 153 12:07:22 -3046.671524 0.0019 MDMin: 154 12:07:24 -3046.671535 0.0029 MDMin: 155 12:07:25 -3046.671539 0.0018 MDMin: 156 12:07:26 -3046.671547 0.0018 MDMin: 157 12:07:28 -3046.671560 0.0017 MDMin: 158 12:07:29 -3046.671573 0.0026 MDMin: 159 12:07:30 -3046.671578 0.0018 MDMin: 160 12:07:31 -3046.671581 0.0016 MDMin: 161 12:07:32 -3046.671588 0.0016 MDMin: 162 12:07:33 -3046.671598 0.0016 MDMin: 163 12:07:34 -3046.671606 0.0025 MDMin: 164 12:07:35 -3046.671609 0.0015 MDMin: 165 12:07:36 -3046.671615 0.0015 MDMin: 166 12:07:37 -3046.671624 0.0015 MDMin: 167 12:07:38 -3046.671633 0.0022 MDMin: 168 12:07:39 -3046.671636 0.0014 MDMin: 169 12:07:41 -3046.671639 0.0014 MDMin: 170 12:07:42 -3046.671644 0.0014 MDMin: 171 12:07:43 -3046.671652 0.0014 MDMin: 172 12:07:45 -3046.671663 0.0014 MDMin: 173 12:07:46 -3046.671670 0.0029 MDMin: 174 12:07:47 -3046.671672 0.0014 MDMin: 175 12:07:48 -3046.671677 0.0016 MDMin: 176 12:07:49 -3046.671679 0.0013 MDMin: 177 12:07:50 -3046.671682 0.0012 MDMin: 178 12:07:51 -3046.671686 0.0013 MDMin: 179 12:07:51 -3046.671691 0.0013 MDMin: 180 12:07:52 -3046.671693 0.0013 MDMin: 181 12:07:53 -3046.671695 0.0011 MDMin: 182 12:07:54 -3046.671699 0.0012 MDMin: 183 12:07:55 -3046.671703 0.0012 MDMin: 184 12:07:56 -3046.671707 0.0015 MDMin: 185 12:07:57 -3046.671709 0.0011 MDMin: 186 12:07:58 -3046.671712 0.0011 MDMin: 187 12:07:59 -3046.671716 0.0011 MDMin: 188 12:08:00 -3046.671720 0.0014 MDMin: 189 12:08:00 -3046.671722 0.0011 MDMin: 190 12:08:02 -3046.671723 0.0010 MDMin: 191 12:08:03 -3046.671726 0.0010 Optimization terminated successfully. Current function value: 3046.666741 Iterations: 15 Function evaluations: 30 Formation Energy: 3.2137519816801614 Migration Energy: 0.7689740888058623 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7642897275443374, 3.2159902414106227] [5, 0.7673705335978411, 3.21429712168856] [6, 0.7689740888058623, 3.2137519816801614] [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: [0.7642897275443374, 0.7673705335978411] Fitting Results: (array([ 0.77060285, -0.40404014]), 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: [0.7673705335978411, 0.7689740888058623] Fitting Results: (array([ 0.77117677, -0.47578012]), 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: [0.7642897275443374, 0.7673705335978411, 0.7689740888058623] Fitting Results: (array([ 0.77085527, -0.42228347]), array([1.78523182e-08]), 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: [3.2159902414106227, 3.21429712168856] Fitting Results: (array([3.21252073, 0.22204849]), 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: [3.21429712168856, 3.2137519816801614] Fitting Results: (array([3.21300316, 0.16174484]), 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: [3.2159902414106227, 3.21429712168856, 3.2137519816801614] Fitting Results: (array([3.21273291, 0.20671339]), array([1.26141892e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7711767745311662, 0.0003215035659273058] Vacancy Formation Energy: [3.2130031629873073, 0.00027025152605020253] 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" 0.7711767745311662 "source-unit" "eV" "source-std-uncert-value" 0.0003215035659273058 } "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" 3.607352703809738 "source-unit" "angstrom" } "host-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "host-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } } { "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" 3.2130031629873073 "source-unit" "eV" "source-std-uncert-value" 0.00027025152605020253 } "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" 3.607352703809738 "source-unit" "angstrom" } "host-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "host-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.13974260640531 "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" 3.607352703809738 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.607352703809738 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.607352703809738 "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" [ "Cu" ] } } ]