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: Ag EAM_Dynamo_Hale_Wong_pairHybrid_PdAgH__MO_104806802344_004 fcc [4.08997420371] 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 22:00:31 -724.013781 2.1577 MDMin: 1 22:00:31 -724.344103 1.6341 MDMin: 2 22:00:31 -724.797645 0.4406 MDMin: 3 22:00:31 -724.925890 0.2567 MDMin: 4 22:00:31 -724.940944 0.1053 MDMin: 5 22:00:31 -724.956538 0.0826 MDMin: 6 22:00:31 -724.968752 0.0513 MDMin: 7 22:00:31 -724.977530 0.0823 MDMin: 8 22:00:32 -724.982124 0.0825 MDMin: 9 22:00:32 -724.985168 0.0295 MDMin: 10 22:00:32 -724.987555 0.0243 MDMin: 11 22:00:32 -724.990286 0.0225 MDMin: 12 22:00:32 -724.993047 0.0423 MDMin: 13 22:00:32 -724.995148 0.0992 MDMin: 14 22:00:32 -724.996068 0.0456 MDMin: 15 22:00:32 -724.996712 0.0249 MDMin: 16 22:00:32 -724.997521 0.0242 MDMin: 17 22:00:32 -724.998435 0.0385 MDMin: 18 22:00:32 -724.999315 0.0657 MDMin: 19 22:00:33 -724.999797 0.0552 MDMin: 20 22:00:33 -725.000083 0.0126 MDMin: 21 22:00:33 -725.000498 0.0124 MDMin: 22 22:00:33 -725.001009 0.0115 MDMin: 23 22:00:33 -725.001621 0.0164 MDMin: 24 22:00:33 -725.002194 0.0426 MDMin: 25 22:00:33 -725.002453 0.0351 MDMin: 26 22:00:33 -725.002548 0.0107 MDMin: 27 22:00:33 -725.002737 0.0087 MDMin: 28 22:00:33 -725.002980 0.0087 MDMin: 29 22:00:33 -725.003251 0.0112 MDMin: 30 22:00:34 -725.003505 0.0215 MDMin: 31 22:00:34 -725.003649 0.0211 MDMin: 32 22:00:34 -725.003711 0.0064 MDMin: 33 22:00:34 -725.003816 0.0062 MDMin: 34 22:00:34 -725.003947 0.0057 MDMin: 35 22:00:34 -725.004096 0.0055 MDMin: 36 22:00:34 -725.004260 0.0099 MDMin: 37 22:00:34 -725.004359 0.0226 MDMin: 38 22:00:34 -725.004405 0.0057 MDMin: 39 22:00:35 -725.004455 0.0047 MDMin: 40 22:00:35 -725.004510 0.0043 MDMin: 41 22:00:35 -725.004563 0.0061 MDMin: 42 22:00:35 -725.004612 0.0076 MDMin: 43 22:00:35 -725.004638 0.0053 MDMin: 44 22:00:35 -725.004661 0.0033 MDMin: 45 22:00:35 -725.004690 0.0033 MDMin: 46 22:00:35 -725.004719 0.0047 MDMin: 47 22:00:35 -725.004751 0.0072 MDMin: 48 22:00:35 -725.004770 0.0058 MDMin: 49 22:00:35 -725.004785 0.0025 MDMin: 50 22:00:36 -725.004801 0.0024 MDMin: 51 22:00:36 -725.004820 0.0042 MDMin: 52 22:00:36 -725.004840 0.0114 MDMin: 53 22:00:36 -725.004854 0.0201 MDMin: 54 22:00:36 -725.004860 0.0019 MDMin: 55 22:00:36 -725.004868 0.0019 MDMin: 56 22:00:36 -725.004879 0.0024 MDMin: 57 22:00:36 -725.004892 0.0036 MDMin: 58 22:00:36 -725.004903 0.0057 MDMin: 59 22:00:36 -725.004915 0.0082 MDMin: 60 22:00:36 -725.004920 0.0015 MDMin: 61 22:00:37 -725.004925 0.0016 MDMin: 62 22:00:37 -725.004932 0.0028 MDMin: 63 22:00:37 -725.004939 0.0068 MDMin: 64 22:00:37 -725.004946 0.0116 MDMin: 65 22:00:37 -725.004949 0.0011 MDMin: 66 22:00:37 -725.004951 0.0015 MDMin: 67 22:00:37 -725.004956 0.0021 MDMin: 68 22:00:37 -725.004961 0.0029 MDMin: 69 22:00:37 -725.004966 0.0057 MDMin: 70 22:00:38 -725.004970 0.0045 MDMin: 71 22:00:38 -725.004972 0.0020 MDMin: 72 22:00:38 -725.004975 0.0019 MDMin: 73 22:00:38 -725.004977 0.0027 MDMin: 74 22:00:38 -725.004980 0.0040 MDMin: 75 22:00:38 -725.004983 0.0037 MDMin: 76 22:00:38 -725.004985 0.0022 MDMin: 77 22:00:38 -725.004987 0.0018 MDMin: 78 22:00:38 -725.004988 0.0021 MDMin: 79 22:00:38 -725.004991 0.0024 MDMin: 80 22:00:38 -725.004992 0.0024 MDMin: 81 22:00:39 -725.004994 0.0019 MDMin: 82 22:00:39 -725.004996 0.0016 MDMin: 83 22:00:39 -725.004998 0.0016 MDMin: 84 22:00:39 -725.004999 0.0016 MDMin: 85 22:00:39 -725.005001 0.0013 MDMin: 86 22:00:39 -725.005002 0.0019 MDMin: 87 22:00:39 -725.005004 0.0023 MDMin: 88 22:00:40 -725.005005 0.0013 MDMin: 89 22:00:40 -725.005006 0.0013 MDMin: 90 22:00:40 -725.005007 0.0015 MDMin: 91 22:00:40 -725.005008 0.0015 MDMin: 92 22:00:40 -725.005009 0.0015 MDMin: 93 22:00:40 -725.005010 0.0015 MDMin: 94 22:00:40 -725.005012 0.0005 Optimization terminated successfully. Current function value: 725.001223 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10411001556 Migration Energy: 0.648135914462 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:00:44 -1419.414001 2.1619 MDMin: 1 22:00:44 -1419.745537 1.6365 MDMin: 2 22:00:44 -1420.200117 0.4396 MDMin: 3 22:00:44 -1420.329008 0.2562 MDMin: 4 22:00:45 -1420.344178 0.1015 MDMin: 5 22:00:45 -1420.359917 0.0825 MDMin: 6 22:00:45 -1420.372250 0.0520 MDMin: 7 22:00:45 -1420.380901 0.0842 MDMin: 8 22:00:46 -1420.385275 0.0798 MDMin: 9 22:00:46 -1420.388012 0.0275 MDMin: 10 22:00:46 -1420.390282 0.0240 MDMin: 11 22:00:46 -1420.392873 0.0221 MDMin: 12 22:00:46 -1420.395490 0.0379 MDMin: 13 22:00:47 -1420.397535 0.0894 MDMin: 14 22:00:47 -1420.398277 0.0396 MDMin: 15 22:00:47 -1420.398855 0.0208 MDMin: 16 22:00:48 -1420.399602 0.0197 MDMin: 17 22:00:48 -1420.400468 0.0322 MDMin: 18 22:00:48 -1420.401361 0.0594 MDMin: 19 22:00:48 -1420.401916 0.0684 MDMin: 20 22:00:48 -1420.402173 0.0117 MDMin: 21 22:00:49 -1420.402577 0.0116 MDMin: 22 22:00:49 -1420.403107 0.0106 MDMin: 23 22:00:49 -1420.403727 0.0109 MDMin: 24 22:00:50 -1420.404418 0.0193 MDMin: 25 22:00:50 -1420.404973 0.0503 MDMin: 26 22:00:50 -1420.405137 0.0091 MDMin: 27 22:00:50 -1420.405352 0.0082 MDMin: 28 22:00:50 -1420.405628 0.0083 MDMin: 29 22:00:51 -1420.405941 0.0127 MDMin: 30 22:00:51 -1420.406260 0.0280 MDMin: 31 22:00:51 -1420.406437 0.0269 MDMin: 32 22:00:51 -1420.406520 0.0067 MDMin: 33 22:00:51 -1420.406651 0.0064 MDMin: 34 22:00:52 -1420.406835 0.0061 MDMin: 35 22:00:52 -1420.407049 0.0059 MDMin: 36 22:00:52 -1420.407281 0.0131 MDMin: 37 22:00:52 -1420.407485 0.0340 MDMin: 38 22:00:52 -1420.407538 0.0048 MDMin: 39 22:00:53 -1420.407612 0.0047 MDMin: 40 22:00:53 -1420.407712 0.0045 MDMin: 41 22:00:53 -1420.407835 0.0057 MDMin: 42 22:00:53 -1420.407951 0.0227 MDMin: 43 22:00:53 -1420.408033 0.0548 MDMin: 44 22:00:53 -1420.408051 0.0233 MDMin: 45 22:00:54 -1420.408094 0.0186 MDMin: 46 22:00:54 -1420.408130 0.0156 MDMin: 47 22:00:54 -1420.408173 0.0199 MDMin: 48 22:00:54 -1420.408215 0.0291 MDMin: 49 22:00:54 -1420.408248 0.0283 MDMin: 50 22:00:55 -1420.408273 0.0151 MDMin: 51 22:00:55 -1420.408300 0.0136 MDMin: 52 22:00:55 -1420.408335 0.0191 MDMin: 53 22:00:55 -1420.408370 0.0285 MDMin: 54 22:00:55 -1420.408393 0.0229 MDMin: 55 22:00:56 -1420.408413 0.0118 MDMin: 56 22:00:56 -1420.408436 0.0118 MDMin: 57 22:00:56 -1420.408464 0.0179 MDMin: 58 22:00:56 -1420.408492 0.0269 MDMin: 59 22:00:56 -1420.408509 0.0185 MDMin: 60 22:00:56 -1420.408524 0.0097 MDMin: 61 22:00:57 -1420.408543 0.0103 MDMin: 62 22:00:57 -1420.408566 0.0163 MDMin: 63 22:00:57 -1420.408588 0.0244 MDMin: 64 22:00:57 -1420.408601 0.0148 MDMin: 65 22:00:57 -1420.408614 0.0083 MDMin: 66 22:00:57 -1420.408629 0.0094 MDMin: 67 22:00:58 -1420.408647 0.0153 MDMin: 68 22:00:58 -1420.408664 0.0218 MDMin: 69 22:00:58 -1420.408674 0.0112 MDMin: 70 22:00:58 -1420.408684 0.0071 MDMin: 71 22:00:58 -1420.408696 0.0087 MDMin: 72 22:00:59 -1420.408712 0.0143 MDMin: 73 22:00:59 -1420.408723 0.0187 MDMin: 74 22:00:59 -1420.408732 0.0085 MDMin: 75 22:00:59 -1420.408740 0.0063 MDMin: 76 22:00:59 -1420.408750 0.0084 MDMin: 77 22:01:00 -1420.408762 0.0138 MDMin: 78 22:01:00 -1420.408771 0.0154 MDMin: 79 22:01:00 -1420.408777 0.0063 MDMin: 80 22:01:00 -1420.408784 0.0053 MDMin: 81 22:01:00 -1420.408793 0.0078 MDMin: 82 22:01:00 -1420.408802 0.0131 MDMin: 83 22:01:01 -1420.408809 0.0127 MDMin: 84 22:01:01 -1420.408814 0.0048 MDMin: 85 22:01:01 -1420.408819 0.0042 MDMin: 86 22:01:01 -1420.408827 0.0065 MDMin: 87 22:01:01 -1420.408834 0.0115 MDMin: 88 22:01:02 -1420.408841 0.0115 MDMin: 89 22:01:02 -1420.408844 0.0043 MDMin: 90 22:01:02 -1420.408848 0.0037 MDMin: 91 22:01:02 -1420.408854 0.0055 MDMin: 92 22:01:02 -1420.408860 0.0096 MDMin: 93 22:01:02 -1420.408865 0.0100 MDMin: 94 22:01:03 -1420.408868 0.0043 MDMin: 95 22:01:03 -1420.408872 0.0036 MDMin: 96 22:01:03 -1420.408876 0.0049 MDMin: 97 22:01:03 -1420.408881 0.0078 MDMin: 98 22:01:03 -1420.408885 0.0082 MDMin: 99 22:01:03 -1420.408887 0.0039 MDMin: 100 22:01:04 -1420.408890 0.0032 MDMin: 101 22:01:04 -1420.408893 0.0043 MDMin: 102 22:01:04 -1420.408898 0.0066 MDMin: 103 22:01:04 -1420.408900 0.0078 MDMin: 104 22:01:04 -1420.408903 0.0040 MDMin: 105 22:01:05 -1420.408904 0.0029 MDMin: 106 22:01:05 -1420.408907 0.0034 MDMin: 107 22:01:05 -1420.408910 0.0049 MDMin: 108 22:01:05 -1420.408913 0.0058 MDMin: 109 22:01:05 -1420.408915 0.0039 MDMin: 110 22:01:06 -1420.408917 0.0034 MDMin: 111 22:01:06 -1420.408919 0.0038 MDMin: 112 22:01:06 -1420.408922 0.0043 MDMin: 113 22:01:06 -1420.408923 0.0039 MDMin: 114 22:01:06 -1420.408925 0.0032 MDMin: 115 22:01:06 -1420.408927 0.0037 MDMin: 116 22:01:07 -1420.408929 0.0041 MDMin: 117 22:01:07 -1420.408931 0.0034 MDMin: 118 22:01:07 -1420.408932 0.0026 MDMin: 119 22:01:07 -1420.408934 0.0024 MDMin: 120 22:01:07 -1420.408935 0.0035 MDMin: 121 22:01:07 -1420.408937 0.0043 MDMin: 122 22:01:08 -1420.408938 0.0026 MDMin: 123 22:01:08 -1420.408939 0.0024 MDMin: 124 22:01:08 -1420.408941 0.0026 MDMin: 125 22:01:08 -1420.408942 0.0025 MDMin: 126 22:01:08 -1420.408943 0.0022 MDMin: 127 22:01:08 -1420.408945 0.0019 MDMin: 128 22:01:09 -1420.408946 0.0027 MDMin: 129 22:01:09 -1420.408947 0.0032 MDMin: 130 22:01:09 -1420.408948 0.0020 MDMin: 131 22:01:09 -1420.408949 0.0020 MDMin: 132 22:01:09 -1420.408950 0.0021 MDMin: 133 22:01:10 -1420.408952 0.0017 MDMin: 134 22:01:10 -1420.408952 0.0022 MDMin: 135 22:01:10 -1420.408953 0.0023 MDMin: 136 22:01:10 -1420.408954 0.0014 MDMin: 137 22:01:10 -1420.408955 0.0017 MDMin: 138 22:01:11 -1420.408956 0.0018 MDMin: 139 22:01:11 -1420.408957 0.0012 MDMin: 140 22:01:11 -1420.408958 0.0016 MDMin: 141 22:01:11 -1420.408959 0.0017 MDMin: 142 22:01:11 -1420.408960 0.0010 MDMin: 143 22:01:11 -1420.408960 0.0015 MDMin: 144 22:01:12 -1420.408961 0.0015 MDMin: 145 22:01:12 -1420.408962 0.0008 Optimization terminated successfully. Current function value: 1420.405140 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10334717428 Migration Energy: 0.648299806737 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:01:14 -2456.818231 2.1628 MDMin: 1 22:01:14 -2457.150053 1.6369 MDMin: 2 22:01:15 -2457.604755 0.4390 MDMin: 3 22:01:15 -2457.733864 0.2559 MDMin: 4 22:01:15 -2457.749085 0.0999 MDMin: 5 22:01:15 -2457.764883 0.0824 MDMin: 6 22:01:16 -2457.777259 0.0522 MDMin: 7 22:01:16 -2457.785891 0.0847 MDMin: 8 22:01:16 -2457.790247 0.0784 MDMin: 9 22:01:17 -2457.792957 0.0276 MDMin: 10 22:01:17 -2457.795224 0.0240 MDMin: 11 22:01:17 -2457.797808 0.0223 MDMin: 12 22:01:17 -2457.800401 0.0366 MDMin: 13 22:01:18 -2457.802398 0.0873 MDMin: 14 22:01:18 -2457.803059 0.0340 MDMin: 15 22:01:18 -2457.803633 0.0200 MDMin: 16 22:01:19 -2457.804361 0.0204 MDMin: 17 22:01:19 -2457.805199 0.0349 MDMin: 18 22:01:19 -2457.805986 0.0636 MDMin: 19 22:01:20 -2457.806424 0.0546 MDMin: 20 22:01:20 -2457.806677 0.0112 MDMin: 21 22:01:20 -2457.807054 0.0111 MDMin: 22 22:01:21 -2457.807551 0.0102 MDMin: 23 22:01:21 -2457.808129 0.0146 MDMin: 24 22:01:21 -2457.808693 0.0372 MDMin: 25 22:01:22 -2457.809038 0.0411 MDMin: 26 22:01:22 -2457.809147 0.0111 MDMin: 27 22:01:22 -2457.809367 0.0081 MDMin: 28 22:01:23 -2457.809652 0.0082 MDMin: 29 22:01:23 -2457.809983 0.0132 MDMin: 30 22:01:24 -2457.810299 0.0231 MDMin: 31 22:01:24 -2457.810486 0.0214 MDMin: 32 22:01:24 -2457.810595 0.0067 MDMin: 33 22:01:25 -2457.810754 0.0064 MDMin: 34 22:01:25 -2457.810960 0.0061 MDMin: 35 22:01:25 -2457.811202 0.0059 MDMin: 36 22:01:26 -2457.811470 0.0156 MDMin: 37 22:01:26 -2457.811656 0.0287 MDMin: 38 22:01:27 -2457.811712 0.0055 MDMin: 39 22:01:28 -2457.811814 0.0050 MDMin: 40 22:01:28 -2457.811940 0.0048 MDMin: 41 22:01:28 -2457.812091 0.0082 MDMin: 42 22:01:29 -2457.812230 0.0156 MDMin: 43 22:01:29 -2457.812318 0.0132 MDMin: 44 22:01:29 -2457.812371 0.0040 MDMin: 45 22:01:30 -2457.812443 0.0039 MDMin: 46 22:01:30 -2457.812537 0.0044 MDMin: 47 22:01:31 -2457.812649 0.0103 MDMin: 48 22:01:31 -2457.812742 0.0236 MDMin: 49 22:01:31 -2457.812788 0.0144 MDMin: 50 22:01:32 -2457.812827 0.0098 MDMin: 51 22:01:32 -2457.812881 0.0133 MDMin: 52 22:01:32 -2457.812941 0.0256 MDMin: 53 22:01:33 -2457.812996 0.0406 MDMin: 54 22:01:33 -2457.813022 0.0138 MDMin: 55 22:01:33 -2457.813054 0.0095 MDMin: 56 22:01:34 -2457.813098 0.0131 MDMin: 57 22:01:34 -2457.813148 0.0249 MDMin: 58 22:01:34 -2457.813190 0.0356 MDMin: 59 22:01:35 -2457.813211 0.0105 MDMin: 60 22:01:35 -2457.813238 0.0080 MDMin: 61 22:01:35 -2457.813277 0.0120 MDMin: 62 22:01:36 -2457.813319 0.0238 MDMin: 63 22:01:36 -2457.813354 0.0328 MDMin: 64 22:01:37 -2457.813370 0.0069 MDMin: 65 22:01:37 -2457.813393 0.0057 MDMin: 66 22:01:38 -2457.813426 0.0094 MDMin: 67 22:01:38 -2457.813464 0.0209 MDMin: 68 22:01:39 -2457.813495 0.0335 MDMin: 69 22:01:39 -2457.813507 0.0035 MDMin: 70 22:01:39 -2457.813527 0.0031 MDMin: 71 22:01:40 -2457.813555 0.0054 MDMin: 72 22:01:41 -2457.813589 0.0136 MDMin: 73 22:01:41 -2457.813621 0.0331 MDMin: 74 22:01:42 -2457.813635 0.0102 MDMin: 75 22:01:42 -2457.813647 0.0048 MDMin: 76 22:01:43 -2457.813665 0.0059 MDMin: 77 22:01:43 -2457.813689 0.0115 MDMin: 78 22:01:43 -2457.813712 0.0237 MDMin: 79 22:01:44 -2457.813725 0.0159 MDMin: 80 22:01:44 -2457.813734 0.0042 MDMin: 81 22:01:44 -2457.813747 0.0042 MDMin: 82 22:01:45 -2457.813766 0.0075 MDMin: 83 22:01:45 -2457.813785 0.0169 MDMin: 84 22:01:46 -2457.813801 0.0227 MDMin: 85 22:01:46 -2457.813807 0.0019 MDMin: 86 22:01:46 -2457.813818 0.0017 MDMin: 87 22:01:47 -2457.813833 0.0023 MDMin: 88 22:01:47 -2457.813851 0.0051 MDMin: 89 22:01:48 -2457.813870 0.0159 MDMin: 90 22:01:48 -2457.813885 0.0224 MDMin: 91 22:01:49 -2457.813889 0.0057 MDMin: 92 22:01:49 -2457.813897 0.0051 MDMin: 93 22:01:49 -2457.813908 0.0075 MDMin: 94 22:01:50 -2457.813918 0.0129 MDMin: 95 22:01:50 -2457.813927 0.0136 MDMin: 96 22:01:50 -2457.813932 0.0051 MDMin: 97 22:01:51 -2457.813938 0.0044 MDMin: 98 22:01:51 -2457.813947 0.0066 MDMin: 99 22:01:51 -2457.813956 0.0118 MDMin: 100 22:01:52 -2457.813964 0.0130 MDMin: 101 22:01:52 -2457.813968 0.0048 MDMin: 102 22:01:52 -2457.813973 0.0040 MDMin: 103 22:01:53 -2457.813980 0.0058 MDMin: 104 22:01:53 -2457.813988 0.0104 MDMin: 105 22:01:53 -2457.813994 0.0120 MDMin: 106 22:01:54 -2457.813998 0.0048 MDMin: 107 22:01:54 -2457.814002 0.0039 MDMin: 108 22:01:54 -2457.814008 0.0054 MDMin: 109 22:01:55 -2457.814014 0.0091 MDMin: 110 22:01:55 -2457.814020 0.0105 MDMin: 111 22:01:55 -2457.814023 0.0051 MDMin: 112 22:01:56 -2457.814027 0.0040 MDMin: 113 22:01:56 -2457.814031 0.0051 MDMin: 114 22:01:57 -2457.814036 0.0079 MDMin: 115 22:01:57 -2457.814041 0.0089 MDMin: 116 22:01:58 -2457.814044 0.0055 MDMin: 117 22:01:58 -2457.814047 0.0042 MDMin: 118 22:01:58 -2457.814051 0.0049 MDMin: 119 22:01:58 -2457.814054 0.0067 MDMin: 120 22:01:59 -2457.814058 0.0075 MDMin: 121 22:01:59 -2457.814061 0.0057 MDMin: 122 22:01:59 -2457.814064 0.0044 MDMin: 123 22:02:00 -2457.814067 0.0046 MDMin: 124 22:02:00 -2457.814070 0.0056 MDMin: 125 22:02:01 -2457.814073 0.0062 MDMin: 126 22:02:01 -2457.814075 0.0058 MDMin: 127 22:02:02 -2457.814078 0.0046 MDMin: 128 22:02:03 -2457.814081 0.0042 MDMin: 129 22:02:03 -2457.814083 0.0045 MDMin: 130 22:02:04 -2457.814086 0.0051 MDMin: 131 22:02:04 -2457.814088 0.0058 MDMin: 132 22:02:05 -2457.814090 0.0049 MDMin: 133 22:02:05 -2457.814092 0.0037 MDMin: 134 22:02:05 -2457.814094 0.0041 MDMin: 135 22:02:06 -2457.814096 0.0049 MDMin: 136 22:02:06 -2457.814099 0.0048 MDMin: 137 22:02:06 -2457.814100 0.0037 MDMin: 138 22:02:07 -2457.814102 0.0033 MDMin: 139 22:02:07 -2457.814104 0.0041 MDMin: 140 22:02:07 -2457.814106 0.0050 MDMin: 141 22:02:08 -2457.814108 0.0040 MDMin: 142 22:02:08 -2457.814109 0.0035 MDMin: 143 22:02:08 -2457.814111 0.0034 MDMin: 144 22:02:09 -2457.814113 0.0035 MDMin: 145 22:02:09 -2457.814114 0.0042 MDMin: 146 22:02:09 -2457.814116 0.0042 MDMin: 147 22:02:10 -2457.814117 0.0029 MDMin: 148 22:02:10 -2457.814118 0.0030 MDMin: 149 22:02:10 -2457.814120 0.0034 MDMin: 150 22:02:11 -2457.814121 0.0034 MDMin: 151 22:02:11 -2457.814122 0.0037 MDMin: 152 22:02:12 -2457.814124 0.0033 MDMin: 153 22:02:12 -2457.814125 0.0025 MDMin: 154 22:02:13 -2457.814126 0.0029 MDMin: 155 22:02:13 -2457.814127 0.0033 MDMin: 156 22:02:14 -2457.814129 0.0028 MDMin: 157 22:02:15 -2457.814130 0.0030 MDMin: 158 22:02:15 -2457.814131 0.0029 MDMin: 159 22:02:15 -2457.814132 0.0023 MDMin: 160 22:02:15 -2457.814133 0.0027 MDMin: 161 22:02:16 -2457.814134 0.0029 MDMin: 162 22:02:16 -2457.814135 0.0023 MDMin: 163 22:02:16 -2457.814136 0.0025 MDMin: 164 22:02:17 -2457.814137 0.0026 MDMin: 165 22:02:17 -2457.814138 0.0020 MDMin: 166 22:02:18 -2457.814139 0.0024 MDMin: 167 22:02:18 -2457.814140 0.0025 MDMin: 168 22:02:18 -2457.814141 0.0018 MDMin: 169 22:02:19 -2457.814141 0.0021 MDMin: 170 22:02:19 -2457.814142 0.0023 MDMin: 171 22:02:19 -2457.814143 0.0017 MDMin: 172 22:02:20 -2457.814144 0.0020 MDMin: 173 22:02:20 -2457.814144 0.0030 MDMin: 174 22:02:20 -2457.814145 0.0024 MDMin: 175 22:02:20 -2457.814146 0.0010 Optimization terminated successfully. Current function value: 2457.810306 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10301052079 Migration Energy: 0.648422091122 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6481359144618182, 1.1041100155614458] [5, 0.6482998067365315, 1.1033471742819074] [6, 0.6484220911224838, 1.1030105207878478] [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: [0.6481359144618182, 0.6482998067365315] Fitting Results: (array([ 0.64847176, -0.02149407]), 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: [0.6482998067365315, 0.6484220911224838] Fitting Results: (array([ 0.64859006, -0.03628218]), 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: [0.6481359144618182, 0.6482998067365315, 0.6484220911224838] Fitting Results: (array([ 0.64852379, -0.02525466]), array([7.5857334e-10]), 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: [1.1041100155614458, 1.1033471742819074] Fitting Results: (array([1.10254682, 0.10004476]), 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: [1.1033471742819074, 1.1030105207878478] Fitting Results: (array([1.10254808, 0.0998862 ]), 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: [1.1041100155614458, 1.1033471742819074, 1.1030105207878478] Fitting Results: (array([1.10254737, 0.10000444]), array([8.72047008e-14]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6485900641801106, 8.520052046569667e-05] Vacancy Formation Energy: [1.102548084669634, 3.787400888253969e-05] FIRE Uncertainty: 3.78673425985e-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" 0.6485900641801106 "source-unit" "eV" "source-std-uncert-value" 8.520052046569667e-05 } "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" 4.08997420371 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997420371 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997420371 "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" [ "Ag" ] } } { "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" 1.102548084669634 "source-unit" "eV" "source-std-uncert-value" 3.787400888253969e-05 } "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" 4.08997420371 "source-unit" "angstrom" } "host-b" { "source-value" 4.08997420371 "source-unit" "angstrom" } "host-c" { "source-value" 4.08997420371 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.400054408212386 "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" 4.08997420371 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08997420371 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08997420371 "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" [ "Ag" ] } } ]