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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004 fcc [5.559938663989308] 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 15:53:37 -470.728054 0.9400 MDMin: 1 15:53:37 -470.802196 0.8598 MDMin: 2 15:53:38 -470.978233 0.6450 MDMin: 3 15:53:38 -471.156602 0.3703 MDMin: 4 15:53:38 -471.275504 0.1461 MDMin: 5 15:53:39 -471.341291 0.0742 MDMin: 6 15:53:39 -471.375042 0.0372 MDMin: 7 15:53:40 -471.386163 0.0537 MDMin: 8 15:53:40 -471.392160 0.0248 MDMin: 9 15:53:41 -471.394900 0.0202 MDMin: 10 15:53:41 -471.397299 0.0182 MDMin: 11 15:53:42 -471.399731 0.0163 MDMin: 12 15:53:42 -471.402193 0.0144 MDMin: 13 15:53:43 -471.404611 0.0127 MDMin: 14 15:53:43 -471.406827 0.0122 MDMin: 15 15:53:44 -471.408413 0.0127 MDMin: 16 15:53:44 -471.409615 0.0122 MDMin: 17 15:53:45 -471.410393 0.0102 MDMin: 18 15:53:45 -471.411079 0.0101 MDMin: 19 15:53:45 -471.411850 0.0099 MDMin: 20 15:53:46 -471.412708 0.0097 MDMin: 21 15:53:46 -471.413624 0.0097 MDMin: 22 15:53:47 -471.414583 0.0098 MDMin: 23 15:53:47 -471.415507 0.0105 MDMin: 24 15:53:48 -471.416158 0.0119 MDMin: 25 15:53:49 -471.416382 0.0085 MDMin: 26 15:53:49 -471.416684 0.0082 MDMin: 27 15:53:50 -471.417045 0.0080 MDMin: 28 15:53:50 -471.417464 0.0079 MDMin: 29 15:53:51 -471.417927 0.0076 MDMin: 30 15:53:51 -471.418433 0.0074 MDMin: 31 15:53:52 -471.418966 0.0072 MDMin: 32 15:53:52 -471.419520 0.0072 MDMin: 33 15:53:53 -471.420043 0.0076 MDMin: 34 15:53:54 -471.420377 0.0086 MDMin: 35 15:53:54 -471.420460 0.0068 MDMin: 36 15:53:55 -471.420594 0.0060 MDMin: 37 15:53:55 -471.420758 0.0059 MDMin: 38 15:53:56 -471.420952 0.0057 MDMin: 39 15:53:56 -471.421171 0.0056 MDMin: 40 15:53:57 -471.421414 0.0054 MDMin: 41 15:53:57 -471.421674 0.0052 MDMin: 42 15:53:58 -471.421951 0.0050 MDMin: 43 15:53:59 -471.422231 0.0049 MDMin: 44 15:53:59 -471.422501 0.0053 MDMin: 45 15:54:00 -471.422670 0.0058 MDMin: 46 15:54:01 -471.422708 0.0048 MDMin: 47 15:54:01 -471.422770 0.0042 MDMin: 48 15:54:02 -471.422844 0.0041 MDMin: 49 15:54:03 -471.422932 0.0040 MDMin: 50 15:54:04 -471.423034 0.0039 MDMin: 51 15:54:04 -471.423146 0.0038 MDMin: 52 15:54:05 -471.423270 0.0037 MDMin: 53 15:54:06 -471.423399 0.0035 MDMin: 54 15:54:07 -471.423535 0.0034 MDMin: 55 15:54:07 -471.423666 0.0034 MDMin: 56 15:54:09 -471.423777 0.0041 MDMin: 57 15:54:10 -471.423839 0.0034 MDMin: 58 15:54:10 -471.423865 0.0029 MDMin: 59 15:54:11 -471.423897 0.0028 MDMin: 60 15:54:12 -471.423937 0.0028 MDMin: 61 15:54:13 -471.423983 0.0027 MDMin: 62 15:54:13 -471.424034 0.0026 MDMin: 63 15:54:14 -471.424090 0.0025 MDMin: 64 15:54:15 -471.424149 0.0024 MDMin: 65 15:54:15 -471.424211 0.0023 MDMin: 66 15:54:16 -471.424272 0.0023 MDMin: 67 15:54:17 -471.424325 0.0033 MDMin: 68 15:54:18 -471.424361 0.0025 MDMin: 69 15:54:20 -471.424376 0.0020 MDMin: 70 15:54:20 -471.424391 0.0019 MDMin: 71 15:54:22 -471.424409 0.0019 MDMin: 72 15:54:24 -471.424429 0.0018 MDMin: 73 15:54:25 -471.424452 0.0018 MDMin: 74 15:54:26 -471.424478 0.0017 MDMin: 75 15:54:27 -471.424505 0.0017 MDMin: 76 15:54:28 -471.424534 0.0016 MDMin: 77 15:54:30 -471.424562 0.0017 MDMin: 78 15:54:31 -471.424584 0.0018 MDMin: 79 15:54:32 -471.424593 0.0015 MDMin: 80 15:54:34 -471.424602 0.0014 MDMin: 81 15:54:35 -471.424613 0.0014 MDMin: 82 15:54:36 -471.424624 0.0014 MDMin: 83 15:54:37 -471.424638 0.0013 MDMin: 84 15:54:38 -471.424653 0.0013 MDMin: 85 15:54:39 -471.424668 0.0012 MDMin: 86 15:54:41 -471.424684 0.0014 MDMin: 87 15:54:43 -471.424699 0.0017 MDMin: 88 15:54:44 -471.424711 0.0016 MDMin: 89 15:54:46 -471.424717 0.0011 MDMin: 90 15:54:47 -471.424722 0.0010 MDMin: 91 15:54:48 -471.424728 0.0010 MDMin: 92 15:54:49 -471.424735 0.0010 MDMin: 93 15:54:49 -471.424743 0.0010 MDMin: 94 15:54:50 -471.424751 0.0010 Optimization terminated successfully. Current function value: 471.422582 Iterations: 15 Function evaluations: 30 Formation Energy: 1.628554462609543 Migration Energy: 0.2951959807650155 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:54:54 -923.656495 0.9398 MDMin: 1 15:54:55 -923.730632 0.8596 MDMin: 2 15:54:57 -923.906645 0.6447 MDMin: 3 15:54:58 -924.084954 0.3700 MDMin: 4 15:55:00 -924.203769 0.1458 MDMin: 5 15:55:01 -924.269430 0.0741 MDMin: 6 15:55:03 -924.303087 0.0368 MDMin: 7 15:55:05 -924.313717 0.0537 MDMin: 8 15:55:05 -924.319273 0.0282 MDMin: 9 15:55:07 -924.321979 0.0208 MDMin: 10 15:55:10 -924.324019 0.0186 MDMin: 11 15:55:12 -924.326099 0.0166 MDMin: 12 15:55:14 -924.328204 0.0147 MDMin: 13 15:55:16 -924.330285 0.0128 MDMin: 14 15:55:17 -924.332264 0.0113 MDMin: 15 15:55:18 -924.333997 0.0103 MDMin: 16 15:55:20 -924.334931 0.0140 MDMin: 17 15:55:22 -924.335986 0.0096 MDMin: 18 15:55:24 -924.336499 0.0093 MDMin: 19 15:55:25 -924.337081 0.0090 MDMin: 20 15:55:27 -924.337738 0.0088 MDMin: 21 15:55:28 -924.338442 0.0085 MDMin: 22 15:55:29 -924.339190 0.0085 MDMin: 23 15:55:30 -924.339894 0.0086 MDMin: 24 15:55:32 -924.340396 0.0089 MDMin: 25 15:55:33 -924.340646 0.0076 MDMin: 26 15:55:34 -924.340930 0.0073 MDMin: 27 15:55:35 -924.341270 0.0071 MDMin: 28 15:55:37 -924.341663 0.0069 MDMin: 29 15:55:38 -924.342101 0.0067 MDMin: 30 15:55:40 -924.342585 0.0065 MDMin: 31 15:55:42 -924.343097 0.0063 MDMin: 32 15:55:43 -924.343631 0.0062 MDMin: 33 15:55:44 -924.344108 0.0069 MDMin: 34 15:55:47 -924.344372 0.0063 MDMin: 35 15:55:48 -924.344506 0.0054 MDMin: 36 15:55:50 -924.344680 0.0053 MDMin: 37 15:55:52 -924.344888 0.0051 MDMin: 38 15:55:54 -924.345132 0.0050 MDMin: 39 15:55:55 -924.345404 0.0049 MDMin: 40 15:55:57 -924.345707 0.0047 MDMin: 41 15:55:58 -924.346029 0.0045 MDMin: 42 15:55:59 -924.346377 0.0044 MDMin: 43 15:56:01 -924.346731 0.0043 MDMin: 44 15:56:02 -924.347085 0.0044 MDMin: 45 15:56:03 -924.347339 0.0067 MDMin: 46 15:56:04 -924.347438 0.0039 MDMin: 47 15:56:06 -924.347544 0.0038 MDMin: 48 15:56:07 -924.347667 0.0037 MDMin: 49 15:56:08 -924.347805 0.0037 MDMin: 50 15:56:10 -924.347963 0.0036 MDMin: 51 15:56:12 -924.348135 0.0035 MDMin: 52 15:56:13 -924.348320 0.0034 MDMin: 53 15:56:15 -924.348515 0.0034 MDMin: 54 15:56:15 -924.348701 0.0036 MDMin: 55 15:56:18 -924.348831 0.0040 MDMin: 56 15:56:19 -924.348878 0.0031 MDMin: 57 15:56:21 -924.348940 0.0031 MDMin: 58 15:56:22 -924.349016 0.0030 MDMin: 59 15:56:24 -924.349102 0.0029 MDMin: 60 15:56:26 -924.349201 0.0029 MDMin: 61 15:56:28 -924.349309 0.0028 MDMin: 62 15:56:28 -924.349427 0.0027 MDMin: 63 15:56:30 -924.349550 0.0027 MDMin: 64 15:56:32 -924.349677 0.0026 MDMin: 65 15:56:33 -924.349786 0.0030 MDMin: 66 15:56:35 -924.349845 0.0026 MDMin: 67 15:56:36 -924.349872 0.0024 MDMin: 68 15:56:37 -924.349907 0.0024 MDMin: 69 15:56:39 -924.349950 0.0024 MDMin: 70 15:56:40 -924.350001 0.0023 MDMin: 71 15:56:42 -924.350059 0.0023 MDMin: 72 15:56:44 -924.350123 0.0022 MDMin: 73 15:56:45 -924.350192 0.0021 MDMin: 74 15:56:47 -924.350267 0.0021 MDMin: 75 15:56:49 -924.350342 0.0020 MDMin: 76 15:56:50 -924.350414 0.0028 MDMin: 77 15:56:51 -924.350465 0.0026 MDMin: 78 15:56:52 -924.350487 0.0019 MDMin: 79 15:56:54 -924.350510 0.0018 MDMin: 80 15:56:55 -924.350537 0.0018 MDMin: 81 15:56:56 -924.350569 0.0018 MDMin: 82 15:56:57 -924.350605 0.0018 MDMin: 83 15:56:59 -924.350644 0.0017 MDMin: 84 15:57:01 -924.350687 0.0017 MDMin: 85 15:57:03 -924.350731 0.0017 MDMin: 86 15:57:03 -924.350776 0.0019 MDMin: 87 15:57:04 -924.350812 0.0021 MDMin: 88 15:57:05 -924.350833 0.0017 MDMin: 89 15:57:06 -924.350847 0.0016 MDMin: 90 15:57:08 -924.350864 0.0015 MDMin: 91 15:57:09 -924.350883 0.0015 MDMin: 92 15:57:11 -924.350907 0.0015 MDMin: 93 15:57:13 -924.350931 0.0015 MDMin: 94 15:57:14 -924.350958 0.0015 MDMin: 95 15:57:16 -924.350986 0.0014 MDMin: 96 15:57:17 -924.351014 0.0016 MDMin: 97 15:57:18 -924.351035 0.0016 MDMin: 98 15:57:19 -924.351047 0.0013 MDMin: 99 15:57:20 -924.351057 0.0013 MDMin: 100 15:57:22 -924.351068 0.0013 MDMin: 101 15:57:24 -924.351082 0.0013 MDMin: 102 15:57:26 -924.351096 0.0013 MDMin: 103 15:57:27 -924.351113 0.0013 MDMin: 104 15:57:29 -924.351130 0.0013 MDMin: 105 15:57:30 -924.351149 0.0013 MDMin: 106 15:57:32 -924.351165 0.0014 MDMin: 107 15:57:34 -924.351177 0.0013 MDMin: 108 15:57:35 -924.351183 0.0012 MDMin: 109 15:57:37 -924.351191 0.0012 MDMin: 110 15:57:38 -924.351199 0.0011 MDMin: 111 15:57:39 -924.351209 0.0011 MDMin: 112 15:57:40 -924.351219 0.0011 MDMin: 113 15:57:41 -924.351231 0.0011 MDMin: 114 15:57:43 -924.351243 0.0011 MDMin: 115 15:57:43 -924.351255 0.0013 MDMin: 116 15:57:45 -924.351267 0.0015 MDMin: 117 15:57:48 -924.351275 0.0011 MDMin: 118 15:57:50 -924.351281 0.0010 MDMin: 119 15:57:51 -924.351286 0.0010 MDMin: 120 15:57:52 -924.351292 0.0010 Optimization terminated successfully. Current function value: 924.349089 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6273110480863124 Migration Energy: 0.2974027826976453 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:58:01 -1599.334642 0.9409 MDMin: 1 15:58:03 -1599.408912 0.8605 MDMin: 2 15:58:04 -1599.585199 0.6453 MDMin: 3 15:58:06 -1599.763721 0.3702 MDMin: 4 15:58:07 -1599.882666 0.1460 MDMin: 5 15:58:08 -1599.948407 0.0743 MDMin: 6 15:58:10 -1599.982060 0.0368 MDMin: 7 15:58:13 -1599.992604 0.0540 MDMin: 8 15:58:15 -1599.998105 0.0289 MDMin: 9 15:58:17 -1600.000834 0.0209 MDMin: 10 15:58:18 -1600.002853 0.0186 MDMin: 11 15:58:20 -1600.004914 0.0167 MDMin: 12 15:58:22 -1600.006993 0.0147 MDMin: 13 15:58:24 -1600.009035 0.0128 MDMin: 14 15:58:26 -1600.010955 0.0113 MDMin: 15 15:58:27 -1600.012591 0.0102 MDMin: 16 15:58:30 -1600.013352 0.0135 MDMin: 17 15:58:32 -1600.014301 0.0098 MDMin: 18 15:58:34 -1600.014762 0.0093 MDMin: 19 15:58:36 -1600.015276 0.0091 MDMin: 20 15:58:38 -1600.015853 0.0088 MDMin: 21 15:58:39 -1600.016481 0.0085 MDMin: 22 15:58:41 -1600.017156 0.0082 MDMin: 23 15:58:42 -1600.017851 0.0081 MDMin: 24 15:58:45 -1600.018530 0.0082 MDMin: 25 15:58:47 -1600.018976 0.0099 MDMin: 26 15:58:49 -1600.019104 0.0073 MDMin: 27 15:58:51 -1600.019303 0.0068 MDMin: 28 15:58:52 -1600.019542 0.0066 MDMin: 29 15:58:53 -1600.019826 0.0064 MDMin: 30 15:58:54 -1600.020145 0.0062 MDMin: 31 15:58:55 -1600.020504 0.0060 MDMin: 32 15:58:57 -1600.020887 0.0057 MDMin: 33 15:58:58 -1600.021298 0.0056 MDMin: 34 15:59:00 -1600.021697 0.0056 MDMin: 35 15:59:02 -1600.021987 0.0063 MDMin: 36 15:59:04 -1600.022093 0.0048 MDMin: 37 15:59:06 -1600.022233 0.0047 MDMin: 38 15:59:07 -1600.022403 0.0046 MDMin: 39 15:59:08 -1600.022599 0.0045 MDMin: 40 15:59:09 -1600.022824 0.0043 MDMin: 41 15:59:11 -1600.023070 0.0042 MDMin: 42 15:59:13 -1600.023341 0.0040 MDMin: 43 15:59:14 -1600.023626 0.0038 MDMin: 44 15:59:15 -1600.023928 0.0038 MDMin: 45 15:59:17 -1600.024216 0.0038 MDMin: 46 15:59:18 -1600.024415 0.0052 MDMin: 47 15:59:19 -1600.024469 0.0035 MDMin: 48 15:59:21 -1600.024550 0.0032 MDMin: 49 15:59:23 -1600.024647 0.0032 MDMin: 50 15:59:24 -1600.024761 0.0031 MDMin: 51 15:59:25 -1600.024895 0.0030 MDMin: 52 15:59:26 -1600.025042 0.0030 MDMin: 53 15:59:27 -1600.025209 0.0029 MDMin: 54 15:59:28 -1600.025384 0.0028 MDMin: 55 15:59:29 -1600.025574 0.0028 MDMin: 56 15:59:31 -1600.025759 0.0029 MDMin: 57 15:59:33 -1600.025908 0.0033 MDMin: 58 15:59:34 -1600.025967 0.0026 MDMin: 59 15:59:36 -1600.026030 0.0026 MDMin: 60 15:59:37 -1600.026105 0.0025 MDMin: 61 15:59:39 -1600.026194 0.0025 MDMin: 62 15:59:41 -1600.026293 0.0025 MDMin: 63 15:59:42 -1600.026405 0.0024 MDMin: 64 15:59:44 -1600.026524 0.0024 MDMin: 65 15:59:45 -1600.026653 0.0023 MDMin: 66 15:59:47 -1600.026775 0.0023 MDMin: 67 15:59:48 -1600.026859 0.0025 MDMin: 68 15:59:49 -1600.026890 0.0022 MDMin: 69 15:59:51 -1600.026932 0.0022 MDMin: 70 15:59:53 -1600.026984 0.0022 MDMin: 71 15:59:55 -1600.027044 0.0022 MDMin: 72 15:59:56 -1600.027114 0.0021 MDMin: 73 15:59:57 -1600.027191 0.0021 MDMin: 74 15:59:59 -1600.027276 0.0021 MDMin: 75 16:00:00 -1600.027367 0.0020 MDMin: 76 16:00:01 -1600.027460 0.0020 MDMin: 77 16:00:04 -1600.027541 0.0022 MDMin: 78 16:00:06 -1600.027580 0.0020 MDMin: 79 16:00:08 -1600.027608 0.0019 MDMin: 80 16:00:09 -1600.027641 0.0019 MDMin: 81 16:00:11 -1600.027681 0.0019 MDMin: 82 16:00:13 -1600.027728 0.0018 MDMin: 83 16:00:14 -1600.027781 0.0018 MDMin: 84 16:00:16 -1600.027839 0.0018 MDMin: 85 16:00:18 -1600.027903 0.0018 MDMin: 86 16:00:20 -1600.027969 0.0017 MDMin: 87 16:00:22 -1600.028038 0.0020 MDMin: 88 16:00:22 -1600.028095 0.0024 MDMin: 89 16:00:24 -1600.028127 0.0017 MDMin: 90 16:00:25 -1600.028147 0.0016 MDMin: 91 16:00:26 -1600.028171 0.0016 MDMin: 92 16:00:28 -1600.028200 0.0016 MDMin: 93 16:00:29 -1600.028234 0.0016 MDMin: 94 16:00:30 -1600.028272 0.0015 MDMin: 95 16:00:31 -1600.028313 0.0015 MDMin: 96 16:00:33 -1600.028358 0.0015 MDMin: 97 16:00:35 -1600.028405 0.0015 MDMin: 98 16:00:36 -1600.028451 0.0020 MDMin: 99 16:00:38 -1600.028489 0.0022 MDMin: 100 16:00:39 -1600.028511 0.0014 MDMin: 101 16:00:40 -1600.028527 0.0014 MDMin: 102 16:00:42 -1600.028546 0.0014 MDMin: 103 16:00:43 -1600.028567 0.0013 MDMin: 104 16:00:45 -1600.028592 0.0013 MDMin: 105 16:00:46 -1600.028619 0.0013 MDMin: 106 16:00:48 -1600.028649 0.0013 MDMin: 107 16:00:49 -1600.028680 0.0013 MDMin: 108 16:00:50 -1600.028709 0.0014 MDMin: 109 16:00:51 -1600.028728 0.0014 MDMin: 110 16:00:52 -1600.028738 0.0013 MDMin: 111 16:00:53 -1600.028751 0.0012 MDMin: 112 16:00:54 -1600.028766 0.0012 MDMin: 113 16:00:55 -1600.028784 0.0012 MDMin: 114 16:00:56 -1600.028803 0.0012 MDMin: 115 16:00:57 -1600.028826 0.0012 MDMin: 116 16:00:58 -1600.028848 0.0012 MDMin: 117 16:00:59 -1600.028873 0.0013 MDMin: 118 16:01:00 -1600.028896 0.0016 MDMin: 119 16:01:01 -1600.028915 0.0013 MDMin: 120 16:01:02 -1600.028925 0.0011 MDMin: 121 16:01:02 -1600.028935 0.0011 MDMin: 122 16:01:03 -1600.028946 0.0011 MDMin: 123 16:01:04 -1600.028958 0.0011 MDMin: 124 16:01:05 -1600.028973 0.0011 MDMin: 125 16:01:06 -1600.028988 0.0011 MDMin: 126 16:01:07 -1600.029006 0.0011 MDMin: 127 16:01:08 -1600.029023 0.0012 MDMin: 128 16:01:10 -1600.029040 0.0014 MDMin: 129 16:01:11 -1600.029051 0.0011 MDMin: 130 16:01:12 -1600.029058 0.0010 MDMin: 131 16:01:13 -1600.029065 0.0010 MDMin: 132 16:01:14 -1600.029073 0.0010 MDMin: 133 16:01:15 -1600.029083 0.0010 MDMin: 134 16:01:17 -1600.029093 0.0010 MDMin: 135 16:01:17 -1600.029106 0.0010 MDMin: 136 16:01:19 -1600.029117 0.0010 Optimization terminated successfully. Current function value: 1600.026905 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6269130059265535 Migration Energy: 0.2986709594090371 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.2951959807650155, 1.628554462609543] [5, 0.2974027826976453, 1.6273110480863124] [6, 0.2986709594090371, 1.6269130059265535] [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: [0.2951959807650155, 0.2974027826976453] Fitting Results: (array([ 0.29971812, -0.28941665]), 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: [0.2974027826976453, 0.2986709594090371] Fitting Results: (array([ 0.30041296, -0.37627221]), 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: [0.2951959807650155, 0.2974027826976453, 0.2986709594090371] Fitting Results: (array([ 0.30002372, -0.31150384]), array([2.61678129e-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: [1.628554462609543, 1.6273110480863124] Fitting Results: (array([1.62600648, 0.16307076]), 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: [1.6273110480863124, 1.6269130059265535] Fitting Results: (array([1.62636624, 0.11810042]), 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: [1.628554462609543, 1.6273110480863124, 1.6269130059265535] Fitting Results: (array([1.62616471, 0.15163489]), array([7.01494712e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3004129603862236, 0.00038924424267566815] Vacancy Formation Energy: [1.6263662447180938, 0.00020153509556086746] 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" 0.3004129603862236 "source-unit" "eV" "source-std-uncert-value" 0.00038924424267566815 } "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" 5.559938663989308 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938663989308 "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" 1.6263662447180938 "source-unit" "eV" "source-std-uncert-value" 0.00020153509556086746 } "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" 5.559938663989308 "source-unit" "angstrom" } "host-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "host-c" { "source-value" 5.559938663989308 "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" -7.425040506244457 "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" 5.559938663989308 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.559938663989308 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.559938663989308 "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" ] } } ]