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: Sr Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004 fcc [6.083469396829612] 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 17:43:58 -433.532400 0.7925 MDMin: 1 17:43:59 -433.585539 0.7404 MDMin: 2 17:43:59 -433.718959 0.5977 MDMin: 3 17:44:00 -433.871543 0.4012 MDMin: 4 17:44:00 -433.991400 0.2087 MDMin: 5 17:44:01 -434.067497 0.0902 MDMin: 6 17:44:02 -434.111812 0.0531 MDMin: 7 17:44:03 -434.135985 0.0272 MDMin: 8 17:44:04 -434.145385 0.0445 MDMin: 9 17:44:05 -434.149052 0.0192 MDMin: 10 17:44:06 -434.151061 0.0154 MDMin: 11 17:44:06 -434.152957 0.0142 MDMin: 12 17:44:07 -434.154893 0.0127 MDMin: 13 17:44:08 -434.156830 0.0115 MDMin: 14 17:44:09 -434.158790 0.0103 MDMin: 15 17:44:09 -434.160681 0.0097 MDMin: 16 17:44:10 -434.162470 0.0096 MDMin: 17 17:44:11 -434.163716 0.0184 MDMin: 18 17:44:12 -434.164079 0.0087 MDMin: 19 17:44:13 -434.164537 0.0084 MDMin: 20 17:44:14 -434.165054 0.0083 MDMin: 21 17:44:15 -434.165639 0.0082 MDMin: 22 17:44:16 -434.166282 0.0080 MDMin: 23 17:44:17 -434.166977 0.0078 MDMin: 24 17:44:18 -434.167717 0.0077 MDMin: 25 17:44:19 -434.168485 0.0076 MDMin: 26 17:44:21 -434.169269 0.0075 MDMin: 27 17:44:22 -434.170010 0.0084 MDMin: 28 17:44:23 -434.170526 0.0115 MDMin: 29 17:44:24 -434.170684 0.0068 MDMin: 30 17:44:25 -434.170899 0.0065 MDMin: 31 17:44:26 -434.171147 0.0063 MDMin: 32 17:44:27 -434.171430 0.0062 MDMin: 33 17:44:29 -434.171739 0.0062 MDMin: 34 17:44:30 -434.172076 0.0061 MDMin: 35 17:44:31 -434.172433 0.0058 MDMin: 36 17:44:31 -434.172809 0.0057 MDMin: 37 17:44:32 -434.173193 0.0054 MDMin: 38 17:44:32 -434.173584 0.0056 MDMin: 39 17:44:33 -434.173938 0.0059 MDMin: 40 17:44:34 -434.174143 0.0061 MDMin: 41 17:44:35 -434.174205 0.0050 MDMin: 42 17:44:36 -434.174294 0.0046 MDMin: 43 17:44:36 -434.174401 0.0045 MDMin: 44 17:44:37 -434.174522 0.0044 MDMin: 45 17:44:38 -434.174661 0.0042 MDMin: 46 17:44:39 -434.174810 0.0041 MDMin: 47 17:44:40 -434.174974 0.0040 MDMin: 48 17:44:41 -434.175146 0.0038 MDMin: 49 17:44:41 -434.175328 0.0037 MDMin: 50 17:44:43 -434.175515 0.0035 MDMin: 51 17:44:44 -434.175705 0.0035 MDMin: 52 17:44:46 -434.175883 0.0035 MDMin: 53 17:44:47 -434.176006 0.0040 MDMin: 54 17:44:48 -434.176059 0.0031 MDMin: 55 17:44:49 -434.176109 0.0030 MDMin: 56 17:44:50 -434.176168 0.0029 MDMin: 57 17:44:51 -434.176232 0.0028 MDMin: 58 17:44:52 -434.176305 0.0027 MDMin: 59 17:44:54 -434.176381 0.0027 MDMin: 60 17:44:55 -434.176463 0.0026 MDMin: 61 17:44:56 -434.176548 0.0025 MDMin: 62 17:44:58 -434.176636 0.0024 MDMin: 63 17:44:59 -434.176723 0.0024 MDMin: 64 17:45:01 -434.176799 0.0024 MDMin: 65 17:45:01 -434.176849 0.0025 MDMin: 66 17:45:03 -434.176868 0.0022 MDMin: 67 17:45:04 -434.176890 0.0021 MDMin: 68 17:45:05 -434.176916 0.0021 MDMin: 69 17:45:07 -434.176947 0.0021 MDMin: 70 17:45:08 -434.176980 0.0020 MDMin: 71 17:45:09 -434.177019 0.0020 MDMin: 72 17:45:09 -434.177057 0.0019 MDMin: 73 17:45:10 -434.177101 0.0018 MDMin: 74 17:45:10 -434.177143 0.0018 MDMin: 75 17:45:11 -434.177188 0.0017 MDMin: 76 17:45:13 -434.177231 0.0018 MDMin: 77 17:45:14 -434.177266 0.0018 MDMin: 78 17:45:16 -434.177282 0.0016 MDMin: 79 17:45:17 -434.177294 0.0015 MDMin: 80 17:45:17 -434.177308 0.0015 MDMin: 81 17:45:18 -434.177322 0.0014 MDMin: 82 17:45:19 -434.177340 0.0014 MDMin: 83 17:45:20 -434.177358 0.0014 MDMin: 84 17:45:21 -434.177379 0.0014 MDMin: 85 17:45:22 -434.177401 0.0013 MDMin: 86 17:45:24 -434.177422 0.0013 MDMin: 87 17:45:26 -434.177446 0.0013 MDMin: 88 17:45:27 -434.177468 0.0012 MDMin: 89 17:45:29 -434.177485 0.0013 MDMin: 90 17:45:30 -434.177495 0.0012 MDMin: 91 17:45:31 -434.177502 0.0011 MDMin: 92 17:45:32 -434.177510 0.0011 MDMin: 93 17:45:34 -434.177519 0.0011 MDMin: 94 17:45:35 -434.177528 0.0011 MDMin: 95 17:45:37 -434.177539 0.0010 MDMin: 96 17:45:38 -434.177550 0.0010 MDMin: 97 17:45:40 -434.177562 0.0010 Optimization terminated successfully. Current function value: 434.175531 Iterations: 15 Function evaluations: 30 Formation Energy: 1.503591731567326 Migration Energy: 0.27068488311323335 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:45:48 -850.678575 0.7907 MDMin: 1 17:45:50 -850.731568 0.7387 MDMin: 2 17:45:52 -850.864633 0.5964 MDMin: 3 17:45:54 -851.016831 0.4003 MDMin: 4 17:45:55 -851.136418 0.2083 MDMin: 5 17:45:56 -851.212338 0.0898 MDMin: 6 17:45:58 -851.256469 0.0529 MDMin: 7 17:46:00 -851.280524 0.0271 MDMin: 8 17:46:02 -851.289499 0.0452 MDMin: 9 17:46:03 -851.292788 0.0231 MDMin: 10 17:46:05 -851.294646 0.0155 MDMin: 11 17:46:07 -851.296186 0.0143 MDMin: 12 17:46:09 -851.297772 0.0129 MDMin: 13 17:46:10 -851.299355 0.0118 MDMin: 14 17:46:12 -851.300964 0.0104 MDMin: 15 17:46:14 -851.302544 0.0093 MDMin: 16 17:46:15 -851.304104 0.0088 MDMin: 17 17:46:16 -851.305534 0.0108 MDMin: 18 17:46:17 -851.306430 0.0133 MDMin: 19 17:46:18 -851.306658 0.0080 MDMin: 20 17:46:19 -851.306985 0.0078 MDMin: 21 17:46:21 -851.307363 0.0076 MDMin: 22 17:46:23 -851.307802 0.0074 MDMin: 23 17:46:24 -851.308291 0.0072 MDMin: 24 17:46:26 -851.308828 0.0070 MDMin: 25 17:46:28 -851.309406 0.0068 MDMin: 26 17:46:30 -851.310021 0.0067 MDMin: 27 17:46:32 -851.310665 0.0064 MDMin: 28 17:46:34 -851.311330 0.0061 MDMin: 29 17:46:36 -851.312010 0.0059 MDMin: 30 17:46:37 -851.312660 0.0063 MDMin: 31 17:46:39 -851.313146 0.0102 MDMin: 32 17:46:41 -851.313303 0.0053 MDMin: 33 17:46:42 -851.313490 0.0052 MDMin: 34 17:46:43 -851.313705 0.0051 MDMin: 35 17:46:44 -851.313947 0.0049 MDMin: 36 17:46:46 -851.314216 0.0048 MDMin: 37 17:46:47 -851.314508 0.0046 MDMin: 38 17:46:49 -851.314823 0.0045 MDMin: 39 17:46:50 -851.315154 0.0044 MDMin: 40 17:46:52 -851.315501 0.0042 MDMin: 41 17:46:53 -851.315854 0.0043 MDMin: 42 17:46:55 -851.316199 0.0046 MDMin: 43 17:46:56 -851.316453 0.0058 MDMin: 44 17:46:57 -851.316550 0.0036 MDMin: 45 17:46:59 -851.316657 0.0035 MDMin: 46 17:47:00 -851.316780 0.0034 MDMin: 47 17:47:02 -851.316920 0.0034 MDMin: 48 17:47:03 -851.317075 0.0033 MDMin: 49 17:47:04 -851.317243 0.0033 MDMin: 50 17:47:05 -851.317423 0.0032 MDMin: 51 17:47:06 -851.317613 0.0031 MDMin: 52 17:47:07 -851.317810 0.0030 MDMin: 53 17:47:09 -851.318014 0.0029 MDMin: 54 17:47:10 -851.318212 0.0030 MDMin: 55 17:47:11 -851.318366 0.0036 MDMin: 56 17:47:13 -851.318434 0.0027 MDMin: 57 17:47:14 -851.318495 0.0026 MDMin: 58 17:47:16 -851.318566 0.0026 MDMin: 59 17:47:18 -851.318646 0.0025 MDMin: 60 17:47:19 -851.318735 0.0025 MDMin: 61 17:47:21 -851.318832 0.0025 MDMin: 62 17:47:23 -851.318935 0.0024 MDMin: 63 17:47:25 -851.319045 0.0023 MDMin: 64 17:47:26 -851.319158 0.0023 MDMin: 65 17:47:28 -851.319273 0.0022 MDMin: 66 17:47:29 -851.319375 0.0024 MDMin: 67 17:47:31 -851.319436 0.0023 MDMin: 68 17:47:33 -851.319465 0.0021 MDMin: 69 17:47:34 -851.319500 0.0020 MDMin: 70 17:47:34 -851.319541 0.0020 MDMin: 71 17:47:36 -851.319588 0.0020 MDMin: 72 17:47:38 -851.319639 0.0019 MDMin: 73 17:47:40 -851.319695 0.0019 MDMin: 74 17:47:42 -851.319756 0.0018 MDMin: 75 17:47:44 -851.319820 0.0018 MDMin: 76 17:47:45 -851.319887 0.0017 MDMin: 77 17:47:46 -851.319955 0.0017 MDMin: 78 17:47:47 -851.320023 0.0020 MDMin: 79 17:47:48 -851.320078 0.0026 MDMin: 80 17:47:49 -851.320119 0.0019 MDMin: 81 17:47:50 -851.320139 0.0016 MDMin: 82 17:47:50 -851.320159 0.0016 MDMin: 83 17:47:50 -851.320184 0.0016 MDMin: 84 17:47:51 -851.320211 0.0016 MDMin: 85 17:47:54 -851.320241 0.0015 MDMin: 86 17:47:55 -851.320274 0.0015 MDMin: 87 17:47:57 -851.320309 0.0015 MDMin: 88 17:47:58 -851.320346 0.0015 MDMin: 89 17:48:00 -851.320383 0.0014 MDMin: 90 17:48:02 -851.320422 0.0015 MDMin: 91 17:48:03 -851.320456 0.0019 MDMin: 92 17:48:05 -851.320483 0.0015 MDMin: 93 17:48:06 -851.320496 0.0013 MDMin: 94 17:48:07 -851.320509 0.0013 MDMin: 95 17:48:09 -851.320524 0.0013 MDMin: 96 17:48:10 -851.320540 0.0013 MDMin: 97 17:48:11 -851.320558 0.0013 MDMin: 98 17:48:13 -851.320578 0.0013 MDMin: 99 17:48:13 -851.320599 0.0012 MDMin: 100 17:48:14 -851.320622 0.0012 MDMin: 101 17:48:16 -851.320644 0.0012 MDMin: 102 17:48:17 -851.320667 0.0013 MDMin: 103 17:48:18 -851.320685 0.0014 MDMin: 104 17:48:19 -851.320698 0.0013 MDMin: 105 17:48:21 -851.320707 0.0011 MDMin: 106 17:48:22 -851.320715 0.0011 MDMin: 107 17:48:24 -851.320725 0.0011 MDMin: 108 17:48:26 -851.320736 0.0011 MDMin: 109 17:48:28 -851.320747 0.0011 MDMin: 110 17:48:30 -851.320761 0.0011 MDMin: 111 17:48:31 -851.320775 0.0010 MDMin: 112 17:48:33 -851.320790 0.0011 MDMin: 113 17:48:35 -851.320804 0.0010 MDMin: 114 17:48:36 -851.320819 0.0011 MDMin: 115 17:48:37 -851.320829 0.0011 MDMin: 116 17:48:38 -851.320837 0.0011 MDMin: 117 17:48:40 -851.320843 0.0010 Optimization terminated successfully. Current function value: 851.318783 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5025046136187257 Migration Energy: 0.2726506816212577 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:48:51 -1472.974664 0.7921 MDMin: 1 17:48:52 -1473.027803 0.7400 MDMin: 2 17:48:55 -1473.161204 0.5973 MDMin: 3 17:48:56 -1473.313720 0.4007 MDMin: 4 17:48:59 -1473.433494 0.2083 MDMin: 5 17:49:01 -1473.509516 0.0902 MDMin: 6 17:49:02 -1473.553720 0.0529 MDMin: 7 17:49:03 -1473.577764 0.0270 MDMin: 8 17:49:06 -1473.586722 0.0447 MDMin: 9 17:49:08 -1473.589895 0.0235 MDMin: 10 17:49:11 -1473.591740 0.0155 MDMin: 11 17:49:13 -1473.593249 0.0143 MDMin: 12 17:49:15 -1473.594797 0.0130 MDMin: 13 17:49:17 -1473.596339 0.0118 MDMin: 14 17:49:20 -1473.597894 0.0105 MDMin: 15 17:49:21 -1473.599399 0.0092 MDMin: 16 17:49:23 -1473.600866 0.0092 MDMin: 17 17:49:26 -1473.602189 0.0104 MDMin: 18 17:49:29 -1473.602970 0.0110 MDMin: 19 17:49:30 -1473.603127 0.0093 MDMin: 20 17:49:32 -1473.603370 0.0079 MDMin: 21 17:49:35 -1473.603669 0.0077 MDMin: 22 17:49:36 -1473.604020 0.0075 MDMin: 23 17:49:38 -1473.604416 0.0073 MDMin: 24 17:49:39 -1473.604854 0.0072 MDMin: 25 17:49:40 -1473.605328 0.0068 MDMin: 26 17:49:41 -1473.605835 0.0067 MDMin: 27 17:49:43 -1473.606366 0.0063 MDMin: 28 17:49:46 -1473.606918 0.0062 MDMin: 29 17:49:49 -1473.607486 0.0060 MDMin: 30 17:49:51 -1473.608052 0.0058 MDMin: 31 17:49:52 -1473.608550 0.0073 MDMin: 32 17:49:54 -1473.608804 0.0073 MDMin: 33 17:49:55 -1473.608905 0.0050 MDMin: 34 17:49:56 -1473.609038 0.0048 MDMin: 35 17:49:58 -1473.609199 0.0047 MDMin: 36 17:49:59 -1473.609383 0.0046 MDMin: 37 17:50:01 -1473.609594 0.0045 MDMin: 38 17:50:04 -1473.609824 0.0044 MDMin: 39 17:50:04 -1473.610078 0.0042 MDMin: 40 17:50:06 -1473.610347 0.0041 MDMin: 41 17:50:07 -1473.610636 0.0039 MDMin: 42 17:50:08 -1473.610935 0.0038 MDMin: 43 17:50:09 -1473.611248 0.0037 MDMin: 44 17:50:11 -1473.611554 0.0038 MDMin: 45 17:50:12 -1473.611811 0.0047 MDMin: 46 17:50:15 -1473.611923 0.0035 MDMin: 47 17:50:16 -1473.612008 0.0031 MDMin: 48 17:50:19 -1473.612107 0.0030 MDMin: 49 17:50:20 -1473.612222 0.0030 MDMin: 50 17:50:21 -1473.612352 0.0029 MDMin: 51 17:50:22 -1473.612495 0.0028 MDMin: 52 17:50:24 -1473.612654 0.0027 MDMin: 53 17:50:26 -1473.612824 0.0026 MDMin: 54 17:50:27 -1473.613007 0.0026 MDMin: 55 17:50:29 -1473.613194 0.0025 MDMin: 56 17:50:30 -1473.613388 0.0026 MDMin: 57 17:50:31 -1473.613561 0.0031 MDMin: 58 17:50:33 -1473.613662 0.0027 MDMin: 59 17:50:36 -1473.613710 0.0024 MDMin: 60 17:50:38 -1473.613770 0.0024 MDMin: 61 17:50:40 -1473.613840 0.0023 MDMin: 62 17:50:43 -1473.613922 0.0023 MDMin: 63 17:50:45 -1473.614012 0.0023 MDMin: 64 17:50:47 -1473.614114 0.0023 MDMin: 65 17:50:49 -1473.614222 0.0022 MDMin: 66 17:50:50 -1473.614339 0.0022 MDMin: 67 17:50:52 -1473.614463 0.0021 MDMin: 68 17:50:54 -1473.614593 0.0020 MDMin: 69 17:50:55 -1473.614729 0.0021 MDMin: 70 17:50:56 -1473.614859 0.0021 MDMin: 71 17:50:58 -1473.614969 0.0028 MDMin: 72 17:51:01 -1473.615016 0.0020 MDMin: 73 17:51:02 -1473.615055 0.0019 MDMin: 74 17:51:04 -1473.615100 0.0019 MDMin: 75 17:51:06 -1473.615152 0.0019 MDMin: 76 17:51:06 -1473.615208 0.0018 MDMin: 77 17:51:08 -1473.615273 0.0019 MDMin: 78 17:51:11 -1473.615341 0.0018 MDMin: 79 17:51:12 -1473.615416 0.0018 MDMin: 80 17:51:13 -1473.615494 0.0017 MDMin: 81 17:51:15 -1473.615575 0.0017 MDMin: 82 17:51:17 -1473.615658 0.0017 MDMin: 83 17:51:20 -1473.615726 0.0018 MDMin: 84 17:51:22 -1473.615760 0.0017 MDMin: 85 17:51:23 -1473.615784 0.0017 MDMin: 86 17:51:26 -1473.615813 0.0016 MDMin: 87 17:51:28 -1473.615846 0.0016 MDMin: 88 17:51:30 -1473.615883 0.0016 MDMin: 89 17:51:32 -1473.615925 0.0016 MDMin: 90 17:51:34 -1473.615970 0.0015 MDMin: 91 17:51:36 -1473.616021 0.0015 MDMin: 92 17:51:37 -1473.616072 0.0015 MDMin: 93 17:51:40 -1473.616128 0.0015 MDMin: 94 17:51:43 -1473.616186 0.0015 MDMin: 95 17:51:45 -1473.616240 0.0016 MDMin: 96 17:51:47 -1473.616283 0.0018 MDMin: 97 17:51:48 -1473.616300 0.0014 MDMin: 98 17:51:49 -1473.616318 0.0014 MDMin: 99 17:51:50 -1473.616340 0.0013 MDMin: 100 17:51:52 -1473.616365 0.0013 MDMin: 101 17:51:53 -1473.616392 0.0013 MDMin: 102 17:51:54 -1473.616423 0.0013 MDMin: 103 17:51:56 -1473.616455 0.0013 MDMin: 104 17:51:58 -1473.616490 0.0013 MDMin: 105 17:51:59 -1473.616527 0.0013 MDMin: 106 17:52:02 -1473.616564 0.0013 MDMin: 107 17:52:04 -1473.616603 0.0013 MDMin: 108 17:52:05 -1473.616635 0.0015 MDMin: 109 17:52:08 -1473.616651 0.0013 MDMin: 110 17:52:10 -1473.616662 0.0012 MDMin: 111 17:52:13 -1473.616675 0.0012 MDMin: 112 17:52:15 -1473.616691 0.0012 MDMin: 113 17:52:18 -1473.616707 0.0012 MDMin: 114 17:52:19 -1473.616726 0.0012 MDMin: 115 17:52:20 -1473.616748 0.0012 MDMin: 116 17:52:21 -1473.616769 0.0011 MDMin: 117 17:52:23 -1473.616793 0.0011 MDMin: 118 17:52:24 -1473.616818 0.0011 MDMin: 119 17:52:25 -1473.616843 0.0011 MDMin: 120 17:52:26 -1473.616869 0.0011 MDMin: 121 17:52:28 -1473.616887 0.0013 MDMin: 122 17:52:29 -1473.616897 0.0011 MDMin: 123 17:52:31 -1473.616906 0.0011 MDMin: 124 17:52:33 -1473.616917 0.0011 MDMin: 125 17:52:34 -1473.616928 0.0011 MDMin: 126 17:52:38 -1473.616941 0.0011 MDMin: 127 17:52:41 -1473.616955 0.0010 MDMin: 128 17:52:45 -1473.616969 0.0010 MDMin: 129 17:52:46 -1473.616986 0.0010 MDMin: 130 17:52:48 -1473.617002 0.0010 MDMin: 131 17:52:49 -1473.617018 0.0010 MDMin: 132 17:52:51 -1473.617034 0.0011 MDMin: 133 17:52:52 -1473.617044 0.0010 MDMin: 134 17:52:54 -1473.617051 0.0010 Optimization terminated successfully. Current function value: 1473.614976 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5021398590090485 Migration Energy: 0.2738029893982912 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.27068488311323335, 1.503591731567326] [5, 0.2726506816212577, 1.5025046136187257] [6, 0.2738029893982912, 1.5021398590090485] [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: [0.27068488311323335, 0.2726506816212577] Fitting Results: (array([ 0.27471316, -0.25780964]), 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: [0.2726506816212577, 0.2738029893982912] Fitting Results: (array([ 0.27538583, -0.34189352]), 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: [0.27068488311323335, 0.2726506816212577, 0.2738029893982912] Fitting Results: (array([ 0.27500901, -0.279192 ]), array([2.45243542e-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: [1.503591731567326, 1.5025046136187257] Fitting Results: (array([1.50136403, 0.14257285]), 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: [1.5025046136187257, 1.5021398590090485] Fitting Results: (array([1.50163882, 0.1082239 ]), 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: [1.503591731567326, 1.5025046136187257, 1.5021398590090485] Fitting Results: (array([1.50148489, 0.13383798]), array([4.09259793e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.27538582975135917, 0.0003768228886136815] Vacancy Formation Energy: [1.5016388224572945, 0.00015393522990869712] 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" 0.27538582975135917 "source-unit" "eV" "source-std-uncert-value" 0.0003768228886136815 } "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" 6.083469396829612 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469396829612 "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" [ "Sr" ] } } { "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" 1.5016388224572945 "source-unit" "eV" "source-std-uncert-value" 0.00015393522990869712 } "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" 6.083469396829612 "source-unit" "angstrom" } "host-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "host-c" { "source-value" 6.083469396829612 "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" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.838428360471659 "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" 6.083469396829612 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.083469396829612 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.083469396829612 "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" [ "Sr" ] } } ]