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_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 fcc [4.089974194765093] 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 12:02:58 -724.013306 2.1585 MDMin: 1 12:03:00 -724.343852 1.6346 MDMin: 2 12:03:00 -724.797633 0.4407 MDMin: 3 12:03:00 -724.925870 0.2570 MDMin: 4 12:03:01 -724.940902 0.1058 MDMin: 5 12:03:01 -724.956490 0.0827 MDMin: 6 12:03:01 -724.968709 0.0513 MDMin: 7 12:03:01 -724.977501 0.0822 MDMin: 8 12:03:01 -724.982106 0.0830 MDMin: 9 12:03:01 -724.985176 0.0296 MDMin: 10 12:03:02 -724.987560 0.0243 MDMin: 11 12:03:02 -724.990288 0.0225 MDMin: 12 12:03:03 -724.993046 0.0427 MDMin: 13 12:03:03 -724.995142 0.1000 MDMin: 14 12:03:04 -724.996059 0.0452 MDMin: 15 12:03:05 -724.996685 0.0250 MDMin: 16 12:03:06 -724.997507 0.0242 MDMin: 17 12:03:07 -724.998447 0.0386 MDMin: 18 12:03:07 -724.999295 0.0655 MDMin: 19 12:03:08 -724.999777 0.0549 MDMin: 20 12:03:08 -725.000066 0.0126 MDMin: 21 12:03:09 -725.000484 0.0125 MDMin: 22 12:03:10 -725.001020 0.0116 MDMin: 23 12:03:10 -725.001603 0.0167 MDMin: 24 12:03:11 -725.002180 0.0433 MDMin: 25 12:03:11 -725.002449 0.0341 MDMin: 26 12:03:12 -725.002546 0.0101 MDMin: 27 12:03:13 -725.002734 0.0087 MDMin: 28 12:03:13 -725.002968 0.0087 MDMin: 29 12:03:14 -725.003252 0.0109 MDMin: 30 12:03:15 -725.003515 0.0216 MDMin: 31 12:03:15 -725.003655 0.0217 MDMin: 32 12:03:15 -725.003714 0.0064 MDMin: 33 12:03:16 -725.003816 0.0063 MDMin: 34 12:03:17 -725.003940 0.0057 MDMin: 35 12:03:17 -725.004096 0.0058 MDMin: 36 12:03:18 -725.004238 0.0139 MDMin: 37 12:03:18 -725.004320 0.0181 MDMin: 38 12:03:19 -725.004340 0.0077 MDMin: 39 12:03:19 -725.004383 0.0045 MDMin: 40 12:03:20 -725.004434 0.0041 MDMin: 41 12:03:21 -725.004497 0.0046 MDMin: 42 12:03:21 -725.004555 0.0077 MDMin: 43 12:03:22 -725.004603 0.0090 MDMin: 44 12:03:22 -725.004627 0.0034 MDMin: 45 12:03:23 -725.004653 0.0031 MDMin: 46 12:03:23 -725.004690 0.0031 MDMin: 47 12:03:24 -725.004726 0.0046 MDMin: 48 12:03:25 -725.004760 0.0074 MDMin: 49 12:03:25 -725.004785 0.0057 MDMin: 50 12:03:26 -725.004799 0.0035 MDMin: 51 12:03:26 -725.004813 0.0050 MDMin: 52 12:03:27 -725.004831 0.0106 MDMin: 53 12:03:28 -725.004846 0.0222 MDMin: 54 12:03:28 -725.004854 0.0079 MDMin: 55 12:03:29 -725.004861 0.0042 MDMin: 56 12:03:30 -725.004870 0.0053 MDMin: 57 12:03:30 -725.004881 0.0099 MDMin: 58 12:03:31 -725.004891 0.0162 MDMin: 59 12:03:31 -725.004896 0.0058 MDMin: 60 12:03:32 -725.004901 0.0037 MDMin: 61 12:03:32 -725.004907 0.0049 MDMin: 62 12:03:33 -725.004915 0.0090 MDMin: 63 12:03:33 -725.004922 0.0123 MDMin: 64 12:03:34 -725.004926 0.0039 MDMin: 65 12:03:35 -725.004929 0.0032 MDMin: 66 12:03:35 -725.004935 0.0047 MDMin: 67 12:03:36 -725.004940 0.0082 MDMin: 68 12:03:37 -725.004945 0.0088 MDMin: 69 12:03:37 -725.004948 0.0028 MDMin: 70 12:03:38 -725.004951 0.0024 MDMin: 71 12:03:39 -725.004955 0.0036 MDMin: 72 12:03:39 -725.004959 0.0063 MDMin: 73 12:03:40 -725.004963 0.0070 MDMin: 74 12:03:40 -725.004965 0.0035 MDMin: 75 12:03:41 -725.004967 0.0026 MDMin: 76 12:03:42 -725.004970 0.0032 MDMin: 77 12:03:43 -725.004973 0.0044 MDMin: 78 12:03:44 -725.004976 0.0047 MDMin: 79 12:03:45 -725.004978 0.0030 MDMin: 80 12:03:46 -725.004980 0.0024 MDMin: 81 12:03:47 -725.004982 0.0026 MDMin: 82 12:03:48 -725.004984 0.0032 MDMin: 83 12:03:48 -725.004986 0.0032 MDMin: 84 12:03:49 -725.004988 0.0025 MDMin: 85 12:03:50 -725.004989 0.0029 MDMin: 86 12:03:51 -725.004992 0.0031 MDMin: 87 12:03:52 -725.004993 0.0023 MDMin: 88 12:03:52 -725.004995 0.0017 MDMin: 89 12:03:53 -725.004996 0.0016 MDMin: 90 12:03:53 -725.004998 0.0016 MDMin: 91 12:03:54 -725.004999 0.0016 MDMin: 92 12:03:55 -725.005001 0.0015 MDMin: 93 12:03:56 -725.005002 0.0015 MDMin: 94 12:03:56 -725.005003 0.0015 MDMin: 95 12:03:57 -725.005004 0.0015 MDMin: 96 12:03:58 -725.005006 0.0015 MDMin: 97 12:03:59 -725.005006 0.0015 MDMin: 98 12:03:59 -725.005008 0.0006 Optimization terminated successfully. Current function value: 725.001221 Iterations: 15 Function evaluations: 30 Formation Energy: 1.104113062061515 Migration Energy: 0.6481348405773133 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:04:03 -1419.413099 2.1629 MDMin: 1 12:04:03 -1419.744941 1.6372 MDMin: 2 12:04:04 -1420.199829 0.4395 MDMin: 3 12:04:05 -1420.328972 0.2557 MDMin: 4 12:04:06 -1420.344217 0.1003 MDMin: 5 12:04:07 -1420.359995 0.0824 MDMin: 6 12:04:07 -1420.372353 0.0521 MDMin: 7 12:04:08 -1420.380960 0.0845 MDMin: 8 12:04:09 -1420.385313 0.0787 MDMin: 9 12:04:09 -1420.388023 0.0276 MDMin: 10 12:04:10 -1420.390294 0.0240 MDMin: 11 12:04:11 -1420.392890 0.0221 MDMin: 12 12:04:12 -1420.395512 0.0366 MDMin: 13 12:04:13 -1420.397571 0.0862 MDMin: 14 12:04:13 -1420.398309 0.0402 MDMin: 15 12:04:14 -1420.398866 0.0199 MDMin: 16 12:04:15 -1420.399617 0.0186 MDMin: 17 12:04:17 -1420.400502 0.0305 MDMin: 18 12:04:18 -1420.401381 0.0577 MDMin: 19 12:04:18 -1420.401966 0.0721 MDMin: 20 12:04:19 -1420.402215 0.0117 MDMin: 21 12:04:19 -1420.402616 0.0115 MDMin: 22 12:04:20 -1420.403146 0.0106 MDMin: 23 12:04:21 -1420.403760 0.0108 MDMin: 24 12:04:21 -1420.404449 0.0193 MDMin: 25 12:04:22 -1420.405000 0.0503 MDMin: 26 12:04:23 -1420.405170 0.0111 MDMin: 27 12:04:24 -1420.405370 0.0080 MDMin: 28 12:04:25 -1420.405626 0.0082 MDMin: 29 12:04:26 -1420.405941 0.0123 MDMin: 30 12:04:27 -1420.406246 0.0246 MDMin: 31 12:04:27 -1420.406444 0.0294 MDMin: 32 12:04:28 -1420.406530 0.0066 MDMin: 33 12:04:29 -1420.406665 0.0064 MDMin: 34 12:04:30 -1420.406842 0.0060 MDMin: 35 12:04:31 -1420.407062 0.0059 MDMin: 36 12:04:31 -1420.407282 0.0129 MDMin: 37 12:04:31 -1420.407449 0.0305 MDMin: 38 12:04:32 -1420.407542 0.0048 MDMin: 39 12:04:33 -1420.407625 0.0047 MDMin: 40 12:04:34 -1420.407731 0.0044 MDMin: 41 12:04:34 -1420.407849 0.0088 MDMin: 42 12:04:35 -1420.407958 0.0231 MDMin: 43 12:04:36 -1420.408002 0.0126 MDMin: 44 12:04:37 -1420.408034 0.0042 MDMin: 45 12:04:38 -1420.408082 0.0051 MDMin: 46 12:04:39 -1420.408143 0.0109 MDMin: 47 12:04:39 -1420.408217 0.0316 MDMin: 48 12:04:40 -1420.408264 0.0587 MDMin: 49 12:04:42 -1420.408277 0.0171 MDMin: 50 12:04:43 -1420.408306 0.0161 MDMin: 51 12:04:43 -1420.408340 0.0202 MDMin: 52 12:04:44 -1420.408370 0.0249 MDMin: 53 12:04:45 -1420.408395 0.0199 MDMin: 54 12:04:45 -1420.408417 0.0137 MDMin: 55 12:04:46 -1420.408440 0.0137 MDMin: 56 12:04:47 -1420.408468 0.0176 MDMin: 57 12:04:48 -1420.408491 0.0202 MDMin: 58 12:04:48 -1420.408510 0.0140 MDMin: 59 12:04:49 -1420.408526 0.0100 MDMin: 60 12:04:50 -1420.408546 0.0106 MDMin: 61 12:04:51 -1420.408567 0.0136 MDMin: 62 12:04:51 -1420.408585 0.0139 MDMin: 63 12:04:53 -1420.408599 0.0097 MDMin: 64 12:04:54 -1420.408612 0.0083 MDMin: 65 12:04:54 -1420.408629 0.0104 MDMin: 66 12:04:55 -1420.408645 0.0146 MDMin: 67 12:04:56 -1420.408659 0.0144 MDMin: 68 12:04:58 -1420.408669 0.0093 MDMin: 69 12:04:58 -1420.408681 0.0085 MDMin: 70 12:04:59 -1420.408694 0.0110 MDMin: 71 12:05:00 -1420.408708 0.0149 MDMin: 72 12:05:01 -1420.408718 0.0129 MDMin: 73 12:05:01 -1420.408726 0.0081 MDMin: 74 12:05:02 -1420.408736 0.0079 MDMin: 75 12:05:04 -1420.408747 0.0108 MDMin: 76 12:05:05 -1420.408757 0.0142 MDMin: 77 12:05:06 -1420.408765 0.0109 MDMin: 78 12:05:07 -1420.408772 0.0070 MDMin: 79 12:05:08 -1420.408780 0.0073 MDMin: 80 12:05:09 -1420.408788 0.0102 MDMin: 81 12:05:09 -1420.408797 0.0129 MDMin: 82 12:05:10 -1420.408803 0.0089 MDMin: 83 12:05:11 -1420.408809 0.0061 MDMin: 84 12:05:12 -1420.408815 0.0067 MDMin: 85 12:05:13 -1420.408822 0.0095 MDMin: 86 12:05:14 -1420.408829 0.0113 MDMin: 87 12:05:15 -1420.408834 0.0073 MDMin: 88 12:05:16 -1420.408838 0.0054 MDMin: 89 12:05:17 -1420.408844 0.0062 MDMin: 90 12:05:18 -1420.408849 0.0086 MDMin: 91 12:05:18 -1420.408855 0.0096 MDMin: 92 12:05:19 -1420.408858 0.0060 MDMin: 93 12:05:20 -1420.408862 0.0048 MDMin: 94 12:05:20 -1420.408867 0.0056 MDMin: 95 12:05:21 -1420.408872 0.0077 MDMin: 96 12:05:22 -1420.408876 0.0080 MDMin: 97 12:05:22 -1420.408879 0.0051 MDMin: 98 12:05:23 -1420.408882 0.0043 MDMin: 99 12:05:23 -1420.408886 0.0051 MDMin: 100 12:05:24 -1420.408889 0.0067 MDMin: 101 12:05:25 -1420.408893 0.0066 MDMin: 102 12:05:26 -1420.408895 0.0045 MDMin: 103 12:05:27 -1420.408898 0.0038 MDMin: 104 12:05:27 -1420.408901 0.0045 MDMin: 105 12:05:27 -1420.408904 0.0057 MDMin: 106 12:05:27 -1420.408907 0.0055 MDMin: 107 12:05:28 -1420.408909 0.0040 MDMin: 108 12:05:28 -1420.408911 0.0035 MDMin: 109 12:05:29 -1420.408914 0.0040 MDMin: 110 12:05:30 -1420.408916 0.0047 MDMin: 111 12:05:31 -1420.408918 0.0045 MDMin: 112 12:05:32 -1420.408921 0.0036 MDMin: 113 12:05:32 -1420.408922 0.0032 MDMin: 114 12:05:33 -1420.408925 0.0034 MDMin: 115 12:05:33 -1420.408926 0.0038 MDMin: 116 12:05:34 -1420.408929 0.0037 MDMin: 117 12:05:34 -1420.408930 0.0040 MDMin: 118 12:05:34 -1420.408932 0.0037 MDMin: 119 12:05:35 -1420.408933 0.0028 MDMin: 120 12:05:35 -1420.408935 0.0024 MDMin: 121 12:05:36 -1420.408936 0.0025 MDMin: 122 12:05:36 -1420.408938 0.0028 MDMin: 123 12:05:37 -1420.408939 0.0028 MDMin: 124 12:05:39 -1420.408941 0.0025 MDMin: 125 12:05:40 -1420.408942 0.0022 MDMin: 126 12:05:41 -1420.408943 0.0021 MDMin: 127 12:05:41 -1420.408945 0.0021 MDMin: 128 12:05:42 -1420.408946 0.0030 MDMin: 129 12:05:43 -1420.408947 0.0034 MDMin: 130 12:05:43 -1420.408948 0.0018 MDMin: 131 12:05:44 -1420.408949 0.0014 MDMin: 132 12:05:45 -1420.408950 0.0016 MDMin: 133 12:05:46 -1420.408951 0.0016 MDMin: 134 12:05:47 -1420.408953 0.0014 MDMin: 135 12:05:48 -1420.408954 0.0023 MDMin: 136 12:05:49 -1420.408955 0.0029 MDMin: 137 12:05:49 -1420.408956 0.0014 MDMin: 138 12:05:50 -1420.408957 0.0013 MDMin: 139 12:05:52 -1420.408958 0.0015 MDMin: 140 12:05:52 -1420.408958 0.0015 MDMin: 141 12:05:54 -1420.408959 0.0006 Optimization terminated successfully. Current function value: 1420.405140 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1033606738883464 Migration Energy: 0.6482869818657946 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:05:55 -2456.818695 2.1617 MDMin: 1 12:05:56 -2457.150198 1.6361 MDMin: 2 12:05:57 -2457.604521 0.4387 MDMin: 3 12:05:58 -2457.733805 0.2552 MDMin: 4 12:05:59 -2457.749171 0.0979 MDMin: 5 12:06:01 -2457.765037 0.0822 MDMin: 6 12:06:02 -2457.777451 0.0523 MDMin: 7 12:06:03 -2457.786009 0.0851 MDMin: 8 12:06:04 -2457.790329 0.0765 MDMin: 9 12:06:05 -2457.792959 0.0276 MDMin: 10 12:06:06 -2457.795233 0.0240 MDMin: 11 12:06:08 -2457.797823 0.0222 MDMin: 12 12:06:09 -2457.800422 0.0344 MDMin: 13 12:06:10 -2457.802433 0.0807 MDMin: 14 12:06:11 -2457.803103 0.0342 MDMin: 15 12:06:12 -2457.803655 0.0182 MDMin: 16 12:06:12 -2457.804379 0.0180 MDMin: 17 12:06:13 -2457.805211 0.0308 MDMin: 18 12:06:14 -2457.806018 0.0587 MDMin: 19 12:06:14 -2457.806530 0.0629 MDMin: 20 12:06:15 -2457.806765 0.0113 MDMin: 21 12:06:16 -2457.807134 0.0110 MDMin: 22 12:06:17 -2457.807617 0.0101 MDMin: 23 12:06:18 -2457.808179 0.0104 MDMin: 24 12:06:19 -2457.808801 0.0220 MDMin: 25 12:06:20 -2457.809271 0.0429 MDMin: 26 12:06:22 -2457.809421 0.0083 MDMin: 27 12:06:23 -2457.809640 0.0076 MDMin: 28 12:06:24 -2457.809920 0.0077 MDMin: 29 12:06:25 -2457.810261 0.0100 MDMin: 30 12:06:26 -2457.810590 0.0214 MDMin: 31 12:06:27 -2457.810811 0.0306 MDMin: 32 12:06:28 -2457.810894 0.0059 MDMin: 33 12:06:29 -2457.811031 0.0060 MDMin: 34 12:06:30 -2457.811211 0.0054 MDMin: 35 12:06:31 -2457.811433 0.0057 MDMin: 36 12:06:31 -2457.811658 0.0134 MDMin: 37 12:06:32 -2457.811826 0.0271 MDMin: 38 12:06:33 -2457.811882 0.0050 MDMin: 39 12:06:34 -2457.811975 0.0044 MDMin: 40 12:06:35 -2457.812092 0.0045 MDMin: 41 12:06:36 -2457.812236 0.0096 MDMin: 42 12:06:37 -2457.812369 0.0213 MDMin: 43 12:06:38 -2457.812446 0.0194 MDMin: 44 12:06:39 -2457.812486 0.0043 MDMin: 45 12:06:40 -2457.812549 0.0052 MDMin: 46 12:06:40 -2457.812634 0.0112 MDMin: 47 12:06:41 -2457.812734 0.0328 MDMin: 48 12:06:41 -2457.812807 0.0685 MDMin: 49 12:06:42 -2457.812827 0.0144 MDMin: 50 12:06:43 -2457.812873 0.0150 MDMin: 51 12:06:44 -2457.812927 0.0233 MDMin: 52 12:06:45 -2457.812979 0.0355 MDMin: 53 12:06:46 -2457.813012 0.0243 MDMin: 54 12:06:47 -2457.813042 0.0131 MDMin: 55 12:06:47 -2457.813079 0.0140 MDMin: 56 12:06:48 -2457.813126 0.0223 MDMin: 57 12:06:49 -2457.813168 0.0338 MDMin: 58 12:06:49 -2457.813196 0.0215 MDMin: 59 12:06:50 -2457.813220 0.0119 MDMin: 60 12:06:51 -2457.813253 0.0131 MDMin: 61 12:06:52 -2457.813291 0.0211 MDMin: 62 12:06:53 -2457.813327 0.0316 MDMin: 63 12:06:53 -2457.813349 0.0189 MDMin: 64 12:06:54 -2457.813370 0.0109 MDMin: 65 12:06:55 -2457.813397 0.0123 MDMin: 66 12:06:55 -2457.813429 0.0199 MDMin: 67 12:06:56 -2457.813459 0.0290 MDMin: 68 12:06:57 -2457.813477 0.0163 MDMin: 69 12:06:58 -2457.813495 0.0100 MDMin: 70 12:06:59 -2457.813518 0.0117 MDMin: 71 12:06:59 -2457.813545 0.0190 MDMin: 72 12:07:00 -2457.813569 0.0264 MDMin: 73 12:07:01 -2457.813584 0.0138 MDMin: 74 12:07:01 -2457.813599 0.0093 MDMin: 75 12:07:02 -2457.813619 0.0114 MDMin: 76 12:07:02 -2457.813641 0.0185 MDMin: 77 12:07:03 -2457.813661 0.0234 MDMin: 78 12:07:04 -2457.813673 0.0113 MDMin: 79 12:07:04 -2457.813686 0.0083 MDMin: 80 12:07:05 -2457.813704 0.0109 MDMin: 81 12:07:05 -2457.813722 0.0179 MDMin: 82 12:07:06 -2457.813739 0.0209 MDMin: 83 12:07:06 -2457.813748 0.0092 MDMin: 84 12:07:07 -2457.813760 0.0073 MDMin: 85 12:07:07 -2457.813774 0.0102 MDMin: 86 12:07:07 -2457.813791 0.0172 MDMin: 87 12:07:08 -2457.813803 0.0189 MDMin: 88 12:07:08 -2457.813812 0.0073 MDMin: 89 12:07:08 -2457.813822 0.0063 MDMin: 90 12:07:09 -2457.813835 0.0093 MDMin: 91 12:07:09 -2457.813849 0.0165 MDMin: 92 12:07:10 -2457.813859 0.0171 MDMin: 93 12:07:10 -2457.813866 0.0057 MDMin: 94 12:07:11 -2457.813874 0.0050 MDMin: 95 12:07:11 -2457.813886 0.0078 MDMin: 96 12:07:12 -2457.813897 0.0148 MDMin: 97 12:07:12 -2457.813907 0.0169 MDMin: 98 12:07:13 -2457.813912 0.0047 MDMin: 99 12:07:13 -2457.813919 0.0040 MDMin: 100 12:07:14 -2457.813929 0.0063 MDMin: 101 12:07:14 -2457.813939 0.0126 MDMin: 102 12:07:14 -2457.813948 0.0166 MDMin: 103 12:07:14 -2457.813952 0.0036 MDMin: 104 12:07:14 -2457.813958 0.0030 MDMin: 105 12:07:15 -2457.813966 0.0049 MDMin: 106 12:07:15 -2457.813975 0.0104 MDMin: 107 12:07:15 -2457.813983 0.0162 MDMin: 108 12:07:15 -2457.813987 0.0035 MDMin: 109 12:07:15 -2457.813991 0.0029 MDMin: 110 12:07:15 -2457.813998 0.0045 MDMin: 111 12:07:15 -2457.814005 0.0093 MDMin: 112 12:07:15 -2457.814012 0.0139 MDMin: 113 12:07:16 -2457.814015 0.0037 MDMin: 114 12:07:16 -2457.814019 0.0028 MDMin: 115 12:07:16 -2457.814024 0.0042 MDMin: 116 12:07:16 -2457.814030 0.0081 MDMin: 117 12:07:16 -2457.814036 0.0118 MDMin: 118 12:07:16 -2457.814039 0.0042 MDMin: 119 12:07:16 -2457.814042 0.0030 MDMin: 120 12:07:16 -2457.814046 0.0041 MDMin: 121 12:07:17 -2457.814050 0.0071 MDMin: 122 12:07:17 -2457.814055 0.0096 MDMin: 123 12:07:17 -2457.814058 0.0046 MDMin: 124 12:07:17 -2457.814060 0.0032 MDMin: 125 12:07:17 -2457.814063 0.0040 MDMin: 126 12:07:17 -2457.814068 0.0062 MDMin: 127 12:07:17 -2457.814071 0.0079 MDMin: 128 12:07:17 -2457.814074 0.0047 MDMin: 129 12:07:18 -2457.814075 0.0038 MDMin: 130 12:07:18 -2457.814079 0.0044 MDMin: 131 12:07:18 -2457.814081 0.0058 MDMin: 132 12:07:18 -2457.814084 0.0059 MDMin: 133 12:07:18 -2457.814086 0.0042 MDMin: 134 12:07:18 -2457.814088 0.0036 MDMin: 135 12:07:18 -2457.814091 0.0040 MDMin: 136 12:07:18 -2457.814093 0.0049 MDMin: 137 12:07:19 -2457.814096 0.0051 MDMin: 138 12:07:19 -2457.814097 0.0040 MDMin: 139 12:07:19 -2457.814099 0.0034 MDMin: 140 12:07:19 -2457.814101 0.0037 MDMin: 141 12:07:19 -2457.814104 0.0042 MDMin: 142 12:07:19 -2457.814105 0.0052 MDMin: 143 12:07:19 -2457.814107 0.0045 MDMin: 144 12:07:20 -2457.814108 0.0037 MDMin: 145 12:07:20 -2457.814110 0.0033 MDMin: 146 12:07:20 -2457.814111 0.0040 MDMin: 147 12:07:20 -2457.814113 0.0044 MDMin: 148 12:07:20 -2457.814115 0.0034 MDMin: 149 12:07:20 -2457.814116 0.0026 MDMin: 150 12:07:20 -2457.814118 0.0026 MDMin: 151 12:07:21 -2457.814119 0.0030 MDMin: 152 12:07:21 -2457.814121 0.0033 MDMin: 153 12:07:21 -2457.814122 0.0031 MDMin: 154 12:07:21 -2457.814123 0.0026 MDMin: 155 12:07:22 -2457.814124 0.0032 MDMin: 156 12:07:22 -2457.814126 0.0037 MDMin: 157 12:07:22 -2457.814127 0.0028 MDMin: 158 12:07:23 -2457.814128 0.0020 MDMin: 159 12:07:23 -2457.814129 0.0020 MDMin: 160 12:07:23 -2457.814130 0.0022 MDMin: 161 12:07:24 -2457.814132 0.0024 MDMin: 162 12:07:24 -2457.814133 0.0034 MDMin: 163 12:07:25 -2457.814134 0.0034 MDMin: 164 12:07:25 -2457.814135 0.0019 MDMin: 165 12:07:25 -2457.814136 0.0014 MDMin: 166 12:07:26 -2457.814137 0.0016 MDMin: 167 12:07:26 -2457.814138 0.0017 MDMin: 168 12:07:26 -2457.814139 0.0018 MDMin: 169 12:07:27 -2457.814140 0.0017 MDMin: 170 12:07:27 -2457.814141 0.0015 MDMin: 171 12:07:27 -2457.814141 0.0023 MDMin: 172 12:07:27 -2457.814143 0.0028 MDMin: 173 12:07:27 -2457.814144 0.0017 MDMin: 174 12:07:27 -2457.814144 0.0013 MDMin: 175 12:07:28 -2457.814145 0.0009 Optimization terminated successfully. Current function value: 2457.810307 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1030483652311887 Migration Energy: 0.6483829561921084 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6481348405773133, 1.104113062061515] [5, 0.6482869818657946, 1.1033606738883464] [6, 0.6483829561921084, 1.1030483652311887] [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: [0.6481348405773133, 0.6482869818657946] Fitting Results: (array([ 0.64844661, -0.01995296]), 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: [0.6482869818657946, 0.6483829561921084] Fitting Results: (array([ 0.64851479, -0.0284759 ]), 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: [0.6481348405773133, 0.6482869818657946, 0.6483829561921084] Fitting Results: (array([ 0.64847659, -0.02212032]), array([2.5197144e-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: [1.104113062061515, 1.1033606738883464] Fitting Results: (array([1.10257128, 0.09867386]), 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: [1.1033606738883464, 1.1030483652311887] Fitting Results: (array([1.10261937, 0.09266301]), 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: [1.104113062061515, 1.1033606738883464, 1.1030483652311887] Fitting Results: (array([1.10259243, 0.09714531]), array([1.25326815e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.648514789057924, 3.819567097873566e-05] Vacancy Formation Energy: [1.102619369823005, 2.6937698411444444e-05] 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" 0.648514789057924 "source-unit" "eV" "source-std-uncert-value" 3.819567097873566e-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" 4.089974194765093 "source-unit" "angstrom" } "host-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "host-c" { "source-value" 4.089974194765093 "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" 1.102619369823005 "source-unit" "eV" "source-std-uncert-value" 2.6937698411444444e-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" 4.089974194765093 "source-unit" "angstrom" } "host-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "host-c" { "source-value" 4.089974194765093 "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" -11.4000544082125 "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" 4.089974194765093 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089974194765093 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089974194765093 "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" ] } } ]