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: Au EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 fcc [4.078000083565712] 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 11:41:16 -963.388206 2.2453 MDMin: 1 11:41:16 -963.741093 1.6027 MDMin: 2 11:41:16 -964.141772 0.3475 MDMin: 3 11:41:17 -964.251813 0.1844 MDMin: 4 11:41:18 -964.284261 0.2431 MDMin: 5 11:41:19 -964.295810 0.0984 MDMin: 6 11:41:19 -964.305305 0.0809 MDMin: 7 11:41:20 -964.313773 0.0856 MDMin: 8 11:41:21 -964.319538 0.1626 MDMin: 9 11:41:22 -964.321863 0.1051 MDMin: 10 11:41:22 -964.323863 0.0499 MDMin: 11 11:41:23 -964.326156 0.0541 MDMin: 12 11:41:23 -964.328507 0.0765 MDMin: 13 11:41:24 -964.330382 0.0843 MDMin: 14 11:41:25 -964.331384 0.0492 MDMin: 15 11:41:25 -964.332426 0.0328 MDMin: 16 11:41:26 -964.333748 0.0409 MDMin: 17 11:41:27 -964.335049 0.0628 MDMin: 18 11:41:27 -964.336097 0.0771 MDMin: 19 11:41:28 -964.336742 0.0331 MDMin: 20 11:41:29 -964.337450 0.0257 MDMin: 21 11:41:29 -964.338320 0.0324 MDMin: 22 11:41:30 -964.339269 0.0565 MDMin: 23 11:41:32 -964.339942 0.0689 MDMin: 24 11:41:33 -964.340327 0.0252 MDMin: 25 11:41:34 -964.340776 0.0169 MDMin: 26 11:41:35 -964.341308 0.0226 MDMin: 27 11:41:36 -964.341898 0.0393 MDMin: 28 11:41:36 -964.342400 0.0666 MDMin: 29 11:41:37 -964.342609 0.0203 MDMin: 30 11:41:38 -964.342857 0.0116 MDMin: 31 11:41:39 -964.343152 0.0116 MDMin: 32 11:41:40 -964.343493 0.0182 MDMin: 33 11:41:40 -964.343804 0.0273 MDMin: 34 11:41:42 -964.343927 0.0172 MDMin: 35 11:41:43 -964.344041 0.0076 MDMin: 36 11:41:43 -964.344181 0.0085 MDMin: 37 11:41:44 -964.344359 0.0133 MDMin: 38 11:41:45 -964.344535 0.0252 MDMin: 39 11:41:47 -964.344630 0.0187 MDMin: 40 11:41:47 -964.344695 0.0069 MDMin: 41 11:41:49 -964.344777 0.0066 MDMin: 42 11:41:50 -964.344899 0.0068 MDMin: 43 11:41:51 -964.345021 0.0116 MDMin: 44 11:41:52 -964.345135 0.0255 MDMin: 45 11:41:53 -964.345180 0.0052 MDMin: 46 11:41:53 -964.345227 0.0059 MDMin: 47 11:41:55 -964.345291 0.0055 MDMin: 48 11:41:57 -964.345365 0.0060 MDMin: 49 11:41:58 -964.345431 0.0129 MDMin: 50 11:41:58 -964.345464 0.0044 MDMin: 51 11:42:00 -964.345485 0.0050 MDMin: 52 11:42:01 -964.345519 0.0048 MDMin: 53 11:42:02 -964.345559 0.0053 MDMin: 54 11:42:04 -964.345595 0.0103 MDMin: 55 11:42:04 -964.345618 0.0057 MDMin: 56 11:42:05 -964.345634 0.0045 MDMin: 57 11:42:05 -964.345651 0.0042 MDMin: 58 11:42:06 -964.345679 0.0045 MDMin: 59 11:42:07 -964.345699 0.0062 MDMin: 60 11:42:08 -964.345720 0.0066 MDMin: 61 11:42:08 -964.345731 0.0030 MDMin: 62 11:42:09 -964.345745 0.0044 MDMin: 63 11:42:11 -964.345757 0.0038 MDMin: 64 11:42:11 -964.345777 0.0042 MDMin: 65 11:42:12 -964.345791 0.0059 MDMin: 66 11:42:13 -964.345798 0.0045 MDMin: 67 11:42:14 -964.345805 0.0028 MDMin: 68 11:42:16 -964.345816 0.0021 MDMin: 69 11:42:16 -964.345827 0.0044 MDMin: 70 11:42:17 -964.345836 0.0042 MDMin: 71 11:42:18 -964.345844 0.0031 MDMin: 72 11:42:18 -964.345849 0.0022 MDMin: 73 11:42:19 -964.345855 0.0018 MDMin: 74 11:42:20 -964.345863 0.0020 MDMin: 75 11:42:21 -964.345869 0.0043 MDMin: 76 11:42:23 -964.345873 0.0021 MDMin: 77 11:42:24 -964.345877 0.0018 MDMin: 78 11:42:24 -964.345881 0.0015 MDMin: 79 11:42:25 -964.345887 0.0017 MDMin: 80 11:42:26 -964.345893 0.0043 MDMin: 81 11:42:27 -964.345897 0.0026 MDMin: 82 11:42:28 -964.345899 0.0017 MDMin: 83 11:42:29 -964.345902 0.0013 MDMin: 84 11:42:30 -964.345906 0.0012 MDMin: 85 11:42:31 -964.345911 0.0017 MDMin: 86 11:42:32 -964.345917 0.0060 MDMin: 87 11:42:34 -964.345919 0.0075 MDMin: 88 11:42:35 -964.345919 0.0041 MDMin: 89 11:42:35 -964.345921 0.0023 MDMin: 90 11:42:36 -964.345922 0.0017 MDMin: 91 11:42:37 -964.345924 0.0020 MDMin: 92 11:42:37 -964.345926 0.0032 MDMin: 93 11:42:38 -964.345928 0.0037 MDMin: 94 11:42:39 -964.345929 0.0016 MDMin: 95 11:42:40 -964.345930 0.0013 MDMin: 96 11:42:40 -964.345932 0.0018 MDMin: 97 11:42:41 -964.345934 0.0030 MDMin: 98 11:42:42 -964.345935 0.0031 MDMin: 99 11:42:43 -964.345936 0.0010 Optimization terminated successfully. Current function value: 964.340560 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9630283770206916 Migration Energy: 0.9029626382956621 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:48 -1887.912644 2.2508 MDMin: 1 11:42:49 -1888.267069 1.6044 MDMin: 2 11:42:51 -1888.667921 0.3466 MDMin: 3 11:42:52 -1888.777544 0.1902 MDMin: 4 11:42:53 -1888.810107 0.2416 MDMin: 5 11:42:53 -1888.822410 0.0980 MDMin: 6 11:42:54 -1888.831963 0.0855 MDMin: 7 11:42:56 -1888.840383 0.0944 MDMin: 8 11:42:56 -1888.845847 0.1735 MDMin: 9 11:42:57 -1888.847891 0.0894 MDMin: 10 11:42:59 -1888.849962 0.0490 MDMin: 11 11:43:00 -1888.852274 0.0601 MDMin: 12 11:43:00 -1888.854473 0.0841 MDMin: 13 11:43:01 -1888.856020 0.0728 MDMin: 14 11:43:02 -1888.856945 0.0407 MDMin: 15 11:43:03 -1888.858015 0.0312 MDMin: 16 11:43:04 -1888.859379 0.0439 MDMin: 17 11:43:05 -1888.860676 0.0696 MDMin: 18 11:43:07 -1888.861581 0.0701 MDMin: 19 11:43:07 -1888.862207 0.0279 MDMin: 20 11:43:09 -1888.862952 0.0240 MDMin: 21 11:43:10 -1888.863941 0.0333 MDMin: 22 11:43:12 -1888.864937 0.0618 MDMin: 23 11:43:13 -1888.865697 0.0740 MDMin: 24 11:43:15 -1888.866104 0.0230 MDMin: 25 11:43:16 -1888.866594 0.0159 MDMin: 26 11:43:17 -1888.867236 0.0223 MDMin: 27 11:43:19 -1888.867984 0.0408 MDMin: 28 11:43:19 -1888.868603 0.0777 MDMin: 29 11:43:20 -1888.868922 0.0320 MDMin: 30 11:43:21 -1888.869212 0.0149 MDMin: 31 11:43:22 -1888.869579 0.0145 MDMin: 32 11:43:23 -1888.870025 0.0249 MDMin: 33 11:43:25 -1888.870475 0.0442 MDMin: 34 11:43:25 -1888.870718 0.0354 MDMin: 35 11:43:27 -1888.870864 0.0075 MDMin: 36 11:43:28 -1888.871079 0.0083 MDMin: 37 11:43:30 -1888.871371 0.0080 MDMin: 38 11:43:31 -1888.871723 0.0181 MDMin: 39 11:43:33 -1888.872029 0.0453 MDMin: 40 11:43:34 -1888.872160 0.0152 MDMin: 41 11:43:35 -1888.872273 0.0060 MDMin: 42 11:43:37 -1888.872424 0.0070 MDMin: 43 11:43:39 -1888.872628 0.0099 MDMin: 44 11:43:40 -1888.872849 0.0213 MDMin: 45 11:43:40 -1888.873016 0.0364 MDMin: 46 11:43:41 -1888.873080 0.0055 MDMin: 47 11:43:42 -1888.873175 0.0059 MDMin: 48 11:43:43 -1888.873315 0.0059 MDMin: 49 11:43:44 -1888.873477 0.0077 MDMin: 50 11:43:45 -1888.873637 0.0240 MDMin: 51 11:43:46 -1888.873737 0.0277 MDMin: 52 11:43:47 -1888.873761 0.0125 MDMin: 53 11:43:48 -1888.873815 0.0068 MDMin: 54 11:43:49 -1888.873878 0.0065 MDMin: 55 11:43:50 -1888.873959 0.0093 MDMin: 56 11:43:51 -1888.874028 0.0140 MDMin: 57 11:43:52 -1888.874085 0.0119 MDMin: 58 11:43:52 -1888.874126 0.0057 MDMin: 59 11:43:53 -1888.874168 0.0053 MDMin: 60 11:43:54 -1888.874229 0.0075 MDMin: 61 11:43:55 -1888.874284 0.0129 MDMin: 62 11:43:56 -1888.874327 0.0138 MDMin: 63 11:43:56 -1888.874355 0.0048 MDMin: 64 11:43:57 -1888.874386 0.0048 MDMin: 65 11:43:59 -1888.874427 0.0052 MDMin: 66 11:44:00 -1888.874478 0.0094 MDMin: 67 11:44:01 -1888.874514 0.0137 MDMin: 68 11:44:02 -1888.874535 0.0047 MDMin: 69 11:44:04 -1888.874559 0.0044 MDMin: 70 11:44:05 -1888.874585 0.0037 MDMin: 71 11:44:06 -1888.874622 0.0061 MDMin: 72 11:44:08 -1888.874655 0.0105 MDMin: 73 11:44:08 -1888.874672 0.0077 MDMin: 74 11:44:10 -1888.874687 0.0029 MDMin: 75 11:44:10 -1888.874706 0.0028 MDMin: 76 11:44:11 -1888.874730 0.0046 MDMin: 77 11:44:13 -1888.874752 0.0091 MDMin: 78 11:44:14 -1888.874772 0.0111 MDMin: 79 11:44:15 -1888.874782 0.0031 MDMin: 80 11:44:16 -1888.874796 0.0027 MDMin: 81 11:44:18 -1888.874813 0.0048 MDMin: 82 11:44:19 -1888.874832 0.0114 MDMin: 83 11:44:20 -1888.874845 0.0200 MDMin: 84 11:44:21 -1888.874851 0.0025 MDMin: 85 11:44:22 -1888.874861 0.0020 MDMin: 86 11:44:23 -1888.874874 0.0017 MDMin: 87 11:44:24 -1888.874890 0.0031 MDMin: 88 11:44:24 -1888.874908 0.0107 MDMin: 89 11:44:25 -1888.874918 0.0231 MDMin: 90 11:44:26 -1888.874920 0.0115 MDMin: 91 11:44:27 -1888.874926 0.0074 MDMin: 92 11:44:29 -1888.874931 0.0042 MDMin: 93 11:44:30 -1888.874938 0.0046 MDMin: 94 11:44:31 -1888.874945 0.0073 MDMin: 95 11:44:32 -1888.874951 0.0107 MDMin: 96 11:44:33 -1888.874955 0.0062 MDMin: 97 11:44:34 -1888.874959 0.0036 MDMin: 98 11:44:35 -1888.874964 0.0041 MDMin: 99 11:44:36 -1888.874969 0.0067 MDMin: 100 11:44:37 -1888.874974 0.0096 MDMin: 101 11:44:38 -1888.874977 0.0049 MDMin: 102 11:44:38 -1888.874980 0.0031 MDMin: 103 11:44:39 -1888.874984 0.0037 MDMin: 104 11:44:40 -1888.874988 0.0062 MDMin: 105 11:44:40 -1888.874992 0.0085 MDMin: 106 11:44:41 -1888.874994 0.0037 MDMin: 107 11:44:42 -1888.874997 0.0027 MDMin: 108 11:44:43 -1888.875000 0.0034 MDMin: 109 11:44:44 -1888.875004 0.0059 MDMin: 110 11:44:44 -1888.875006 0.0076 MDMin: 111 11:44:45 -1888.875008 0.0026 MDMin: 112 11:44:46 -1888.875010 0.0021 MDMin: 113 11:44:46 -1888.875013 0.0030 MDMin: 114 11:44:47 -1888.875016 0.0056 MDMin: 115 11:44:48 -1888.875019 0.0070 MDMin: 116 11:44:48 -1888.875020 0.0015 MDMin: 117 11:44:49 -1888.875022 0.0013 MDMin: 118 11:44:50 -1888.875024 0.0020 MDMin: 119 11:44:50 -1888.875027 0.0045 MDMin: 120 11:44:51 -1888.875029 0.0079 MDMin: 121 11:44:52 -1888.875030 0.0009 Optimization terminated successfully. Current function value: 1888.869634 Iterations: 15 Function evaluations: 30 Formation Energy: 0.961869345932655 Migration Energy: 0.9020994309719299 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:44:55 -3267.124918 2.2518 MDMin: 1 11:44:55 -3267.479627 1.6047 MDMin: 2 11:44:56 -3267.880448 0.3464 MDMin: 3 11:44:57 -3267.989769 0.1910 MDMin: 4 11:44:57 -3268.022156 0.2410 MDMin: 5 11:44:58 -3268.034550 0.0978 MDMin: 6 11:44:58 -3268.044143 0.0854 MDMin: 7 11:44:59 -3268.052630 0.0943 MDMin: 8 11:45:00 -3268.058162 0.1744 MDMin: 9 11:45:00 -3268.060221 0.0902 MDMin: 10 11:45:01 -3268.062292 0.0491 MDMin: 11 11:45:02 -3268.064599 0.0602 MDMin: 12 11:45:02 -3268.066782 0.0841 MDMin: 13 11:45:03 -3268.068305 0.0725 MDMin: 14 11:45:04 -3268.069207 0.0399 MDMin: 15 11:45:04 -3268.070252 0.0304 MDMin: 16 11:45:05 -3268.071584 0.0434 MDMin: 17 11:45:05 -3268.072835 0.0694 MDMin: 18 11:45:06 -3268.073690 0.0680 MDMin: 19 11:45:06 -3268.074278 0.0263 MDMin: 20 11:45:06 -3268.074988 0.0226 MDMin: 21 11:45:07 -3268.075934 0.0320 MDMin: 22 11:45:07 -3268.076883 0.0604 MDMin: 23 11:45:08 -3268.077605 0.0735 MDMin: 24 11:45:08 -3268.077978 0.0204 MDMin: 25 11:45:09 -3268.078442 0.0144 MDMin: 26 11:45:09 -3268.079054 0.0203 MDMin: 27 11:45:10 -3268.079776 0.0382 MDMin: 28 11:45:10 -3268.080391 0.0768 MDMin: 29 11:45:10 -3268.080710 0.0356 MDMin: 30 11:45:11 -3268.080975 0.0135 MDMin: 31 11:45:11 -3268.081322 0.0122 MDMin: 32 11:45:11 -3268.081755 0.0205 MDMin: 33 11:45:12 -3268.082222 0.0389 MDMin: 34 11:45:12 -3268.082507 0.0433 MDMin: 35 11:45:12 -3268.082641 0.0074 MDMin: 36 11:45:13 -3268.082863 0.0080 MDMin: 37 11:45:13 -3268.083164 0.0075 MDMin: 38 11:45:14 -3268.083549 0.0078 MDMin: 39 11:45:14 -3268.083949 0.0252 MDMin: 40 11:45:14 -3268.084258 0.0608 MDMin: 41 11:45:15 -3268.084415 0.0104 MDMin: 42 11:45:15 -3268.084577 0.0098 MDMin: 43 11:45:15 -3268.084780 0.0129 MDMin: 44 11:45:16 -3268.084982 0.0236 MDMin: 45 11:45:16 -3268.085146 0.0249 MDMin: 46 11:45:16 -3268.085231 0.0070 MDMin: 47 11:45:17 -3268.085344 0.0056 MDMin: 48 11:45:17 -3268.085488 0.0082 MDMin: 49 11:45:18 -3268.085658 0.0150 MDMin: 50 11:45:18 -3268.085803 0.0252 MDMin: 51 11:45:19 -3268.085878 0.0090 MDMin: 52 11:45:19 -3268.085955 0.0054 MDMin: 53 11:45:19 -3268.086055 0.0079 MDMin: 54 11:45:20 -3268.086173 0.0143 MDMin: 55 11:45:20 -3268.086271 0.0212 MDMin: 56 11:45:21 -3268.086333 0.0102 MDMin: 57 11:45:21 -3268.086396 0.0063 MDMin: 58 11:45:21 -3268.086476 0.0072 MDMin: 59 11:45:22 -3268.086576 0.0117 MDMin: 60 11:45:22 -3268.086660 0.0181 MDMin: 61 11:45:23 -3268.086721 0.0118 MDMin: 62 11:45:23 -3268.086771 0.0058 MDMin: 63 11:45:23 -3268.086831 0.0057 MDMin: 64 11:45:24 -3268.086906 0.0085 MDMin: 65 11:45:24 -3268.086987 0.0141 MDMin: 66 11:45:25 -3268.087040 0.0140 MDMin: 67 11:45:25 -3268.087077 0.0053 MDMin: 68 11:45:25 -3268.087124 0.0045 MDMin: 69 11:45:26 -3268.087180 0.0056 MDMin: 70 11:45:26 -3268.087250 0.0091 MDMin: 71 11:45:27 -3268.087309 0.0150 MDMin: 72 11:45:27 -3268.087343 0.0076 MDMin: 73 11:45:27 -3268.087377 0.0042 MDMin: 74 11:45:28 -3268.087420 0.0046 MDMin: 75 11:45:28 -3268.087468 0.0053 MDMin: 76 11:45:28 -3268.087525 0.0081 MDMin: 77 11:45:28 -3268.087567 0.0124 MDMin: 78 11:45:29 -3268.087589 0.0067 MDMin: 79 11:45:29 -3268.087613 0.0047 MDMin: 80 11:45:29 -3268.087641 0.0041 MDMin: 81 11:45:29 -3268.087678 0.0055 MDMin: 82 11:45:29 -3268.087714 0.0078 MDMin: 83 11:45:30 -3268.087739 0.0070 MDMin: 84 11:45:30 -3268.087759 0.0046 MDMin: 85 11:45:30 -3268.087780 0.0038 MDMin: 86 11:45:30 -3268.087808 0.0066 MDMin: 87 11:45:30 -3268.087834 0.0122 MDMin: 88 11:45:31 -3268.087851 0.0112 MDMin: 89 11:45:31 -3268.087864 0.0046 MDMin: 90 11:45:31 -3268.087881 0.0040 MDMin: 91 11:45:31 -3268.087903 0.0060 MDMin: 92 11:45:32 -3268.087925 0.0111 MDMin: 93 11:45:32 -3268.087944 0.0146 MDMin: 94 11:45:32 -3268.087955 0.0069 MDMin: 95 11:45:32 -3268.087967 0.0061 MDMin: 96 11:45:32 -3268.087983 0.0088 MDMin: 97 11:45:33 -3268.088001 0.0156 MDMin: 98 11:45:33 -3268.088013 0.0168 MDMin: 99 11:45:34 -3268.088020 0.0054 MDMin: 100 11:45:34 -3268.088030 0.0047 MDMin: 101 11:45:35 -3268.088044 0.0074 MDMin: 102 11:45:35 -3268.088059 0.0146 MDMin: 103 11:45:36 -3268.088070 0.0175 MDMin: 104 11:45:36 -3268.088075 0.0029 MDMin: 105 11:45:36 -3268.088084 0.0026 MDMin: 106 11:45:37 -3268.088096 0.0043 MDMin: 107 11:45:37 -3268.088110 0.0104 MDMin: 108 11:45:38 -3268.088122 0.0215 MDMin: 109 11:45:38 -3268.088126 0.0019 MDMin: 110 11:45:38 -3268.088133 0.0017 MDMin: 111 11:45:39 -3268.088142 0.0026 MDMin: 112 11:45:39 -3268.088154 0.0063 MDMin: 113 11:45:40 -3268.088167 0.0179 MDMin: 114 11:45:40 -3268.088171 0.0112 MDMin: 115 11:45:41 -3268.088174 0.0015 MDMin: 116 11:45:41 -3268.088179 0.0014 MDMin: 117 11:45:41 -3268.088187 0.0020 MDMin: 118 11:45:42 -3268.088197 0.0049 MDMin: 119 11:45:42 -3268.088207 0.0149 MDMin: 120 11:45:43 -3268.088211 0.0127 MDMin: 121 11:45:43 -3268.088213 0.0042 MDMin: 122 11:45:43 -3268.088216 0.0032 MDMin: 123 11:45:44 -3268.088222 0.0044 MDMin: 124 11:45:44 -3268.088228 0.0082 MDMin: 125 11:45:44 -3268.088232 0.0109 MDMin: 126 11:45:45 -3268.088235 0.0030 MDMin: 127 11:45:45 -3268.088238 0.0024 MDMin: 128 11:45:46 -3268.088243 0.0037 MDMin: 129 11:45:46 -3268.088248 0.0075 MDMin: 130 11:45:46 -3268.088252 0.0109 MDMin: 131 11:45:46 -3268.088254 0.0017 MDMin: 132 11:45:46 -3268.088257 0.0015 MDMin: 133 11:45:47 -3268.088261 0.0023 MDMin: 134 11:45:47 -3268.088266 0.0054 MDMin: 135 11:45:47 -3268.088271 0.0120 MDMin: 136 11:45:48 -3268.088272 0.0019 MDMin: 137 11:45:48 -3268.088274 0.0015 MDMin: 138 11:45:48 -3268.088278 0.0022 MDMin: 139 11:45:49 -3268.088282 0.0047 MDMin: 140 11:45:49 -3268.088285 0.0100 MDMin: 141 11:45:49 -3268.088287 0.0027 MDMin: 142 11:45:50 -3268.088288 0.0017 MDMin: 143 11:45:50 -3268.088291 0.0022 MDMin: 144 11:45:50 -3268.088294 0.0043 MDMin: 145 11:45:51 -3268.088297 0.0080 MDMin: 146 11:45:51 -3268.088298 0.0033 MDMin: 147 11:45:51 -3268.088300 0.0017 MDMin: 148 11:45:52 -3268.088302 0.0020 MDMin: 149 11:45:52 -3268.088304 0.0037 MDMin: 150 11:45:52 -3268.088306 0.0067 MDMin: 151 11:45:52 -3268.088308 0.0037 MDMin: 152 11:45:53 -3268.088309 0.0016 MDMin: 153 11:45:53 -3268.088310 0.0017 MDMin: 154 11:45:53 -3268.088313 0.0029 MDMin: 155 11:45:54 -3268.088315 0.0056 MDMin: 156 11:45:54 -3268.088316 0.0044 MDMin: 157 11:45:54 -3268.088317 0.0012 MDMin: 158 11:45:54 -3268.088318 0.0011 MDMin: 159 11:45:55 -3268.088320 0.0018 MDMin: 160 11:45:55 -3268.088322 0.0042 MDMin: 161 11:45:56 -3268.088324 0.0064 MDMin: 162 11:45:56 -3268.088324 0.0007 Optimization terminated successfully. Current function value: 3268.082887 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9614188789209948 Migration Energy: 0.9017851830253676 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9029626382956621, 0.9630283770206916] [5, 0.9020994309719299, 0.961869345932655] [6, 0.9017851830253676, 0.9614188789209948] [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: [0.9029626382956621, 0.9020994309719299] Fitting Results: (array([0.90119377, 0.11320752]), 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: [0.9020994309719299, 0.9017851830253676] Fitting Results: (array([0.90135352, 0.0932384 ]), 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: [0.9029626382956621, 0.9020994309719299, 0.9017851830253676] Fitting Results: (array([0.90126403, 0.10812941]), array([1.38321541e-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: [0.9630283770206916, 0.961869345932655] Fitting Results: (array([0.96065331, 0.15200408]), 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: [0.961869345932655, 0.9614188789209948] Fitting Results: (array([0.96080011, 0.13365505]), 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: [0.9630283770206916, 0.961869345932655, 0.9614188789209948] Fitting Results: (array([0.96071787, 0.14733796]), array([1.16788032e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9013535237581115, 8.949183121209625e-05] Vacancy Formation Energy: [0.9608001055533294, 8.2231394604948e-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" 0.9013535237581115 "source-unit" "eV" "source-std-uncert-value" 8.949183121209625e-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" 4.078000083565712 "source-unit" "angstrom" } "host-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } } { "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" 0.9608001055533294 "source-unit" "eV" "source-std-uncert-value" 8.2231394604948e-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" 4.078000083565712 "source-unit" "angstrom" } "host-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.15618118823226 "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" 4.078000083565712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.078000083565712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.078000083565712 "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" [ "Au" ] } } ]