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: Ca Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ca__MO_159753408472_001 fcc [5.559938669199999] 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 22:57:11 -470.727891 0.9402 MDMin: 1 22:57:11 -470.802053 0.8600 MDMin: 2 22:57:12 -470.978151 0.6451 MDMin: 3 22:57:12 -471.156536 0.3704 MDMin: 4 22:57:13 -471.275477 0.1461 MDMin: 5 22:57:13 -471.341282 0.0743 MDMin: 6 22:57:14 -471.375051 0.0372 MDMin: 7 22:57:14 -471.386160 0.0537 MDMin: 8 22:57:14 -471.392155 0.0249 MDMin: 9 22:57:15 -471.394902 0.0202 MDMin: 10 22:57:15 -471.397297 0.0182 MDMin: 11 22:57:16 -471.399715 0.0163 MDMin: 12 22:57:16 -471.402197 0.0144 MDMin: 13 22:57:16 -471.404593 0.0127 MDMin: 14 22:57:17 -471.406807 0.0123 MDMin: 15 22:57:17 -471.408360 0.0137 MDMin: 16 22:57:18 -471.409600 0.0123 MDMin: 17 22:57:18 -471.410360 0.0102 MDMin: 18 22:57:18 -471.411045 0.0101 MDMin: 19 22:57:19 -471.411825 0.0099 MDMin: 20 22:57:19 -471.412687 0.0097 MDMin: 21 22:57:20 -471.413613 0.0096 MDMin: 22 22:57:20 -471.414570 0.0097 MDMin: 23 22:57:20 -471.415502 0.0103 MDMin: 24 22:57:21 -471.416187 0.0116 MDMin: 25 22:57:21 -471.416424 0.0084 MDMin: 26 22:57:21 -471.416732 0.0082 MDMin: 27 22:57:22 -471.417094 0.0080 MDMin: 28 22:57:22 -471.417517 0.0078 MDMin: 29 22:57:23 -471.417980 0.0076 MDMin: 30 22:57:23 -471.418490 0.0074 MDMin: 31 22:57:23 -471.419022 0.0072 MDMin: 32 22:57:24 -471.419577 0.0072 MDMin: 33 22:57:24 -471.420095 0.0081 MDMin: 34 22:57:24 -471.420401 0.0084 MDMin: 35 22:57:25 -471.420472 0.0069 MDMin: 36 22:57:25 -471.420591 0.0060 MDMin: 37 22:57:26 -471.420743 0.0059 MDMin: 38 22:57:26 -471.420925 0.0058 MDMin: 39 22:57:26 -471.421134 0.0056 MDMin: 40 22:57:27 -471.421367 0.0054 MDMin: 41 22:57:28 -471.421620 0.0052 MDMin: 42 22:57:28 -471.421889 0.0050 MDMin: 43 22:57:28 -471.422168 0.0048 MDMin: 44 22:57:29 -471.422450 0.0046 MDMin: 45 22:57:29 -471.422710 0.0052 MDMin: 46 22:57:30 -471.422868 0.0071 MDMin: 47 22:57:30 -471.422947 0.0045 MDMin: 48 22:57:30 -471.423023 0.0040 MDMin: 49 22:57:31 -471.423092 0.0039 MDMin: 50 22:57:31 -471.423173 0.0038 MDMin: 51 22:57:31 -471.423265 0.0037 MDMin: 52 22:57:32 -471.423368 0.0035 MDMin: 53 22:57:32 -471.423478 0.0034 MDMin: 54 22:57:33 -471.423594 0.0033 MDMin: 55 22:57:33 -471.423709 0.0033 MDMin: 56 22:57:34 -471.423803 0.0036 MDMin: 57 22:57:34 -471.423835 0.0030 MDMin: 58 22:57:35 -471.423869 0.0029 MDMin: 59 22:57:35 -471.423909 0.0028 MDMin: 60 22:57:35 -471.423956 0.0027 MDMin: 61 22:57:36 -471.424007 0.0027 MDMin: 62 22:57:36 -471.424065 0.0026 MDMin: 63 22:57:37 -471.424125 0.0025 MDMin: 64 22:57:38 -471.424189 0.0025 MDMin: 65 22:57:38 -471.424246 0.0027 MDMin: 66 22:57:38 -471.424284 0.0026 MDMin: 67 22:57:39 -471.424296 0.0022 MDMin: 68 22:57:39 -471.424313 0.0021 MDMin: 69 22:57:40 -471.424335 0.0021 MDMin: 70 22:57:40 -471.424359 0.0020 MDMin: 71 22:57:40 -471.424388 0.0020 MDMin: 72 22:57:41 -471.424418 0.0019 MDMin: 73 22:57:41 -471.424452 0.0018 MDMin: 74 22:57:41 -471.424484 0.0018 MDMin: 75 22:57:42 -471.424519 0.0019 MDMin: 76 22:57:42 -471.424543 0.0020 MDMin: 77 22:57:43 -471.424556 0.0016 MDMin: 78 22:57:43 -471.424567 0.0015 MDMin: 79 22:57:44 -471.424579 0.0015 MDMin: 80 22:57:44 -471.424593 0.0015 MDMin: 81 22:57:45 -471.424608 0.0014 MDMin: 82 22:57:45 -471.424625 0.0014 MDMin: 83 22:57:45 -471.424643 0.0013 MDMin: 84 22:57:46 -471.424660 0.0014 MDMin: 85 22:57:46 -471.424676 0.0015 MDMin: 86 22:57:47 -471.424685 0.0013 MDMin: 87 22:57:47 -471.424691 0.0012 MDMin: 88 22:57:47 -471.424696 0.0011 MDMin: 89 22:57:48 -471.424704 0.0011 MDMin: 90 22:57:48 -471.424712 0.0011 MDMin: 91 22:57:49 -471.424721 0.0010 MDMin: 92 22:57:49 -471.424731 0.0010 MDMin: 93 22:57:49 -471.424741 0.0011 MDMin: 94 22:57:50 -471.424752 0.0014 MDMin: 95 22:57:50 -471.424761 0.0016 MDMin: 96 22:57:50 -471.424769 0.0010 MDMin: 97 22:57:51 -471.424773 0.0009 Optimization terminated successfully. Current function value: 471.422599 Iterations: 15 Function evaluations: 30 Formation Energy: 1.62852943477 Migration Energy: 0.295204181923 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:58:00 -923.655802 0.9408 MDMin: 1 22:58:01 -923.730066 0.8605 MDMin: 2 22:58:02 -923.906407 0.6452 MDMin: 3 22:58:02 -924.084848 0.3701 MDMin: 4 22:58:03 -924.203771 0.1458 MDMin: 5 22:58:04 -924.269442 0.0742 MDMin: 6 22:58:04 -924.303120 0.0369 MDMin: 7 22:58:05 -924.313674 0.0540 MDMin: 8 22:58:06 -924.319194 0.0288 MDMin: 9 22:58:06 -924.321946 0.0209 MDMin: 10 22:58:07 -924.323958 0.0186 MDMin: 11 22:58:08 -924.326042 0.0167 MDMin: 12 22:58:09 -924.328152 0.0147 MDMin: 13 22:58:09 -924.330230 0.0128 MDMin: 14 22:58:10 -924.332221 0.0114 MDMin: 15 22:58:11 -924.333955 0.0110 MDMin: 16 22:58:11 -924.334823 0.0161 MDMin: 17 22:58:12 -924.336016 0.0095 MDMin: 18 22:58:13 -924.336507 0.0092 MDMin: 19 22:58:13 -924.337066 0.0090 MDMin: 20 22:58:14 -924.337693 0.0088 MDMin: 21 22:58:14 -924.338375 0.0086 MDMin: 22 22:58:15 -924.339087 0.0085 MDMin: 23 22:58:16 -924.339784 0.0085 MDMin: 24 22:58:16 -924.340317 0.0086 MDMin: 25 22:58:17 -924.340598 0.0077 MDMin: 26 22:58:18 -924.340886 0.0074 MDMin: 27 22:58:18 -924.341221 0.0071 MDMin: 28 22:58:19 -924.341608 0.0069 MDMin: 29 22:58:20 -924.342045 0.0067 MDMin: 30 22:58:20 -924.342515 0.0066 MDMin: 31 22:58:21 -924.343020 0.0065 MDMin: 32 22:58:22 -924.343514 0.0066 MDMin: 33 22:58:22 -924.343895 0.0071 MDMin: 34 22:58:23 -924.344081 0.0058 MDMin: 35 22:58:24 -924.344271 0.0055 MDMin: 36 22:58:25 -924.344494 0.0054 MDMin: 37 22:58:26 -924.344752 0.0053 MDMin: 38 22:58:27 -924.345045 0.0051 MDMin: 39 22:58:28 -924.345362 0.0050 MDMin: 40 22:58:29 -924.345702 0.0048 MDMin: 41 22:58:29 -924.346057 0.0048 MDMin: 42 22:58:30 -924.346373 0.0056 MDMin: 43 22:58:31 -924.346553 0.0049 MDMin: 44 22:58:31 -924.346653 0.0042 MDMin: 45 22:58:32 -924.346776 0.0041 MDMin: 46 22:58:33 -924.346923 0.0040 MDMin: 47 22:58:34 -924.347096 0.0039 MDMin: 48 22:58:35 -924.347287 0.0039 MDMin: 49 22:58:35 -924.347497 0.0038 MDMin: 50 22:58:36 -924.347726 0.0037 MDMin: 51 22:58:37 -924.347965 0.0036 MDMin: 52 22:58:37 -924.348213 0.0035 MDMin: 53 22:58:38 -924.348470 0.0036 MDMin: 54 22:58:39 -924.348690 0.0050 MDMin: 55 22:58:40 -924.348768 0.0035 MDMin: 56 22:58:41 -924.348819 0.0031 MDMin: 57 22:58:41 -924.348882 0.0031 MDMin: 58 22:58:42 -924.348961 0.0030 MDMin: 59 22:58:43 -924.349052 0.0030 MDMin: 60 22:58:44 -924.349153 0.0029 MDMin: 61 22:58:44 -924.349266 0.0028 MDMin: 62 22:58:45 -924.349387 0.0028 MDMin: 63 22:58:46 -924.349515 0.0027 MDMin: 64 22:58:47 -924.349652 0.0026 MDMin: 65 22:58:47 -924.349790 0.0025 MDMin: 66 22:58:48 -924.349924 0.0026 MDMin: 67 22:58:49 -924.350020 0.0037 MDMin: 68 22:58:50 -924.350042 0.0025 MDMin: 69 22:58:51 -924.350073 0.0022 MDMin: 70 22:58:51 -924.350109 0.0022 MDMin: 71 22:58:52 -924.350153 0.0022 MDMin: 72 22:58:53 -924.350202 0.0021 MDMin: 73 22:58:53 -924.350256 0.0021 MDMin: 74 22:58:54 -924.350317 0.0020 MDMin: 75 22:58:55 -924.350381 0.0020 MDMin: 76 22:58:55 -924.350448 0.0019 MDMin: 77 22:58:56 -924.350519 0.0019 MDMin: 78 22:58:56 -924.350577 0.0022 MDMin: 79 22:58:57 -924.350601 0.0018 MDMin: 80 22:58:58 -924.350619 0.0017 MDMin: 81 22:58:59 -924.350639 0.0017 MDMin: 82 22:58:59 -924.350665 0.0017 MDMin: 83 22:59:00 -924.350694 0.0017 MDMin: 84 22:59:01 -924.350727 0.0016 MDMin: 85 22:59:02 -924.350763 0.0016 MDMin: 86 22:59:03 -924.350801 0.0016 MDMin: 87 22:59:04 -924.350841 0.0016 MDMin: 88 22:59:04 -924.350883 0.0017 MDMin: 89 22:59:05 -924.350916 0.0022 MDMin: 90 22:59:06 -924.350928 0.0015 MDMin: 91 22:59:07 -924.350940 0.0015 MDMin: 92 22:59:08 -924.350955 0.0014 MDMin: 93 22:59:08 -924.350973 0.0014 MDMin: 94 22:59:09 -924.350992 0.0014 MDMin: 95 22:59:10 -924.351014 0.0014 MDMin: 96 22:59:11 -924.351037 0.0014 MDMin: 97 22:59:11 -924.351061 0.0014 MDMin: 98 22:59:12 -924.351088 0.0014 MDMin: 99 22:59:13 -924.351110 0.0015 MDMin: 100 22:59:14 -924.351124 0.0015 MDMin: 101 22:59:15 -924.351130 0.0012 MDMin: 102 22:59:15 -924.351138 0.0012 MDMin: 103 22:59:16 -924.351148 0.0012 MDMin: 104 22:59:17 -924.351158 0.0012 MDMin: 105 22:59:18 -924.351171 0.0012 MDMin: 106 22:59:18 -924.351185 0.0011 MDMin: 107 22:59:19 -924.351199 0.0011 MDMin: 108 22:59:20 -924.351216 0.0011 MDMin: 109 22:59:21 -924.351231 0.0011 MDMin: 110 22:59:21 -924.351247 0.0011 MDMin: 111 22:59:22 -924.351262 0.0013 MDMin: 112 22:59:23 -924.351267 0.0011 MDMin: 113 22:59:24 -924.351271 0.0010 MDMin: 114 22:59:24 -924.351277 0.0010 MDMin: 115 22:59:25 -924.351283 0.0010 Optimization terminated successfully. Current function value: 924.349082 Iterations: 15 Function evaluations: 30 Formation Energy: 1.62723300826 Migration Energy: 0.297488468534 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:59:39 -1599.334200 0.9416 MDMin: 1 22:59:40 -1599.408571 0.8612 MDMin: 2 22:59:41 -1599.585114 0.6456 MDMin: 3 22:59:42 -1599.763741 0.3702 MDMin: 4 22:59:44 -1599.882735 0.1459 MDMin: 5 22:59:45 -1599.948441 0.0743 MDMin: 6 22:59:46 -1599.982085 0.0369 MDMin: 7 22:59:47 -1599.992563 0.0543 MDMin: 8 22:59:49 -1599.998029 0.0294 MDMin: 9 22:59:50 -1600.000798 0.0209 MDMin: 10 22:59:51 -1600.002799 0.0186 MDMin: 11 22:59:52 -1600.004860 0.0167 MDMin: 12 22:59:53 -1600.006952 0.0147 MDMin: 13 22:59:54 -1600.008985 0.0128 MDMin: 14 22:59:56 -1600.010924 0.0114 MDMin: 15 22:59:57 -1600.012557 0.0107 MDMin: 16 22:59:58 -1600.013231 0.0156 MDMin: 17 22:59:59 -1600.014328 0.0097 MDMin: 18 23:00:00 -1600.014787 0.0093 MDMin: 19 23:00:01 -1600.015307 0.0091 MDMin: 20 23:00:02 -1600.015890 0.0088 MDMin: 21 23:00:04 -1600.016524 0.0085 MDMin: 22 23:00:05 -1600.017187 0.0083 MDMin: 23 23:00:06 -1600.017871 0.0082 MDMin: 24 23:00:07 -1600.018458 0.0085 MDMin: 25 23:00:09 -1600.018734 0.0078 MDMin: 26 23:00:10 -1600.018912 0.0070 MDMin: 27 23:00:11 -1600.019136 0.0068 MDMin: 28 23:00:12 -1600.019405 0.0066 MDMin: 29 23:00:13 -1600.019721 0.0064 MDMin: 30 23:00:14 -1600.020069 0.0062 MDMin: 31 23:00:15 -1600.020459 0.0059 MDMin: 32 23:00:17 -1600.020874 0.0057 MDMin: 33 23:00:18 -1600.021314 0.0054 MDMin: 34 23:00:19 -1600.021774 0.0052 MDMin: 35 23:00:20 -1600.022205 0.0053 MDMin: 36 23:00:21 -1600.022452 0.0059 MDMin: 37 23:00:22 -1600.022512 0.0049 MDMin: 38 23:00:23 -1600.022614 0.0045 MDMin: 39 23:00:25 -1600.022746 0.0044 MDMin: 40 23:00:26 -1600.022903 0.0043 MDMin: 41 23:00:27 -1600.023086 0.0042 MDMin: 42 23:00:28 -1600.023296 0.0040 MDMin: 43 23:00:29 -1600.023525 0.0039 MDMin: 44 23:00:31 -1600.023773 0.0037 MDMin: 45 23:00:32 -1600.024043 0.0035 MDMin: 46 23:00:33 -1600.024320 0.0034 MDMin: 47 23:00:35 -1600.024615 0.0032 MDMin: 48 23:00:36 -1600.024903 0.0032 MDMin: 49 23:00:38 -1600.025110 0.0049 MDMin: 50 23:00:39 -1600.025156 0.0031 MDMin: 51 23:00:41 -1600.025228 0.0029 MDMin: 52 23:00:42 -1600.025313 0.0028 MDMin: 53 23:00:44 -1600.025412 0.0028 MDMin: 54 23:00:46 -1600.025525 0.0027 MDMin: 55 23:00:48 -1600.025655 0.0027 MDMin: 56 23:00:50 -1600.025796 0.0026 MDMin: 57 23:00:52 -1600.025947 0.0026 MDMin: 58 23:00:54 -1600.026109 0.0025 MDMin: 59 23:00:56 -1600.026258 0.0027 MDMin: 60 23:00:58 -1600.026342 0.0027 MDMin: 61 23:01:00 -1600.026376 0.0024 MDMin: 62 23:01:02 -1600.026424 0.0024 MDMin: 63 23:01:03 -1600.026483 0.0024 MDMin: 64 23:01:05 -1600.026555 0.0024 MDMin: 65 23:01:07 -1600.026637 0.0023 MDMin: 66 23:01:08 -1600.026728 0.0023 MDMin: 67 23:01:09 -1600.026830 0.0022 MDMin: 68 23:01:11 -1600.026937 0.0022 MDMin: 69 23:01:12 -1600.027053 0.0022 MDMin: 70 23:01:13 -1600.027163 0.0023 MDMin: 71 23:01:15 -1600.027235 0.0024 MDMin: 72 23:01:16 -1600.027259 0.0021 MDMin: 73 23:01:17 -1600.027294 0.0020 MDMin: 74 23:01:18 -1600.027337 0.0020 MDMin: 75 23:01:20 -1600.027388 0.0020 MDMin: 76 23:01:21 -1600.027447 0.0020 MDMin: 77 23:01:22 -1600.027511 0.0019 MDMin: 78 23:01:23 -1600.027583 0.0019 MDMin: 79 23:01:25 -1600.027661 0.0019 MDMin: 80 23:01:26 -1600.027740 0.0019 MDMin: 81 23:01:27 -1600.027817 0.0021 MDMin: 82 23:01:29 -1600.027861 0.0020 MDMin: 83 23:01:30 -1600.027880 0.0018 MDMin: 84 23:01:32 -1600.027906 0.0017 MDMin: 85 23:01:33 -1600.027937 0.0017 MDMin: 86 23:01:34 -1600.027974 0.0017 MDMin: 87 23:01:36 -1600.028017 0.0017 MDMin: 88 23:01:37 -1600.028063 0.0017 MDMin: 89 23:01:38 -1600.028116 0.0016 MDMin: 90 23:01:39 -1600.028171 0.0016 MDMin: 91 23:01:40 -1600.028229 0.0016 MDMin: 92 23:01:42 -1600.028288 0.0017 MDMin: 93 23:01:43 -1600.028329 0.0018 MDMin: 94 23:01:44 -1600.028344 0.0015 MDMin: 95 23:01:45 -1600.028364 0.0015 MDMin: 96 23:01:47 -1600.028388 0.0015 MDMin: 97 23:01:48 -1600.028414 0.0014 MDMin: 98 23:01:49 -1600.028445 0.0014 MDMin: 99 23:01:51 -1600.028479 0.0014 MDMin: 100 23:01:53 -1600.028515 0.0014 MDMin: 101 23:01:54 -1600.028555 0.0014 MDMin: 102 23:01:56 -1600.028595 0.0014 MDMin: 103 23:01:57 -1600.028632 0.0016 MDMin: 104 23:01:59 -1600.028655 0.0015 MDMin: 105 23:02:00 -1600.028665 0.0013 MDMin: 106 23:02:01 -1600.028678 0.0013 MDMin: 107 23:02:03 -1600.028694 0.0013 MDMin: 108 23:02:04 -1600.028713 0.0013 MDMin: 109 23:02:05 -1600.028733 0.0012 MDMin: 110 23:02:07 -1600.028758 0.0012 MDMin: 111 23:02:09 -1600.028783 0.0012 MDMin: 112 23:02:11 -1600.028810 0.0012 MDMin: 113 23:02:12 -1600.028840 0.0012 MDMin: 114 23:02:14 -1600.028868 0.0012 MDMin: 115 23:02:16 -1600.028892 0.0015 MDMin: 116 23:02:17 -1600.028902 0.0012 MDMin: 117 23:02:18 -1600.028911 0.0011 MDMin: 118 23:02:20 -1600.028922 0.0011 MDMin: 119 23:02:22 -1600.028936 0.0011 MDMin: 120 23:02:24 -1600.028950 0.0011 MDMin: 121 23:02:25 -1600.028967 0.0011 MDMin: 122 23:02:27 -1600.028984 0.0011 MDMin: 123 23:02:28 -1600.029003 0.0011 MDMin: 124 23:02:30 -1600.029022 0.0011 MDMin: 125 23:02:31 -1600.029036 0.0012 MDMin: 126 23:02:33 -1600.029043 0.0011 MDMin: 127 23:02:35 -1600.029050 0.0010 MDMin: 128 23:02:36 -1600.029059 0.0010 MDMin: 129 23:02:38 -1600.029068 0.0010 MDMin: 130 23:02:39 -1600.029079 0.0010 MDMin: 131 23:02:40 -1600.029090 0.0010 MDMin: 132 23:02:41 -1600.029104 0.0010 MDMin: 133 23:02:43 -1600.029117 0.0010 MDMin: 134 23:02:44 -1600.029130 0.0010 MDMin: 135 23:02:46 -1600.029140 0.0011 MDMin: 136 23:02:47 -1600.029144 0.0010 Optimization terminated successfully. Current function value: 1600.026929 Iterations: 15 Function evaluations: 30 Formation Energy: 1.62681069754 Migration Energy: 0.298749439989 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.2952041819234523, 1.6285294347749186] [5, 0.2974884685343113, 1.6272330082629196] [6, 0.2987494399890238, 1.6268106975442151] [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: [0.2952041819234523, 0.2974884685343113] Fitting Results: (array([ 0.2998851 , -0.29957857]), 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: [0.2974884685343113, 0.2987494399890238] Fitting Results: (array([ 0.30048154, -0.37413439]), 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: [0.2952041819234523, 0.2974884685343113, 0.2987494399890238] Fitting Results: (array([ 0.30014742, -0.31853796]), array([1.92812501e-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: [1.6285294347749186, 1.6272330082629196] Fitting Results: (array([1.62587282, 0.17002315]), 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: [1.6272330082629196, 1.6268106975442151] Fitting Results: (array([1.6262306 , 0.12530098]), 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: [1.6285294347749186, 1.6272330082629196, 1.6268106975442151] Fitting Results: (array([1.62603018, 0.15865039]), array([6.93773657e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.300481543635607, 0.0003640944726321732] Vacancy Formation Energy: [1.6262306004031382, 0.0002250241912566093] FIRE Uncertainty: 0.000102306106101 [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" 0.300481543635607 "source-unit" "eV" "source-std-uncert-value" 0.0003640944726321732 } "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" 5.559938669199999 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } } { "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" 1.6262306004031382 "source-unit" "eV" "source-std-uncert-value" 0.0002250241912566093 } "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" 5.559938669199999 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.425040506244361 "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" 5.559938669199999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.559938669199999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.559938669199999 "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" [ "Ca" ] } } ]