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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ag__MO_137719994600_001 fcc [4.09774389863] 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 22:54:22 -714.958490 2.6574 MDMin: 1 22:54:22 -715.453602 1.7592 MDMin: 2 22:54:22 -715.954346 0.3901 MDMin: 3 22:54:23 -716.072209 0.3808 MDMin: 4 22:54:23 -716.114866 0.1773 MDMin: 5 22:54:23 -716.135133 0.1170 MDMin: 6 22:54:23 -716.149973 0.0749 MDMin: 7 22:54:23 -716.160168 0.1087 MDMin: 8 22:54:23 -716.163224 0.1236 MDMin: 9 22:54:24 -716.171905 0.0421 MDMin: 10 22:54:24 -716.175779 0.0377 MDMin: 11 22:54:24 -716.179726 0.0414 MDMin: 12 22:54:24 -716.182617 0.0748 MDMin: 13 22:54:24 -716.184945 0.0538 MDMin: 14 22:54:25 -716.186211 0.0286 MDMin: 15 22:54:25 -716.187783 0.0354 MDMin: 16 22:54:25 -716.189423 0.0485 MDMin: 17 22:54:25 -716.190510 0.0516 MDMin: 18 22:54:25 -716.191230 0.0251 MDMin: 19 22:54:26 -716.192222 0.0240 MDMin: 20 22:54:26 -716.193439 0.0329 MDMin: 21 22:54:26 -716.194431 0.0438 MDMin: 22 22:54:26 -716.194913 0.0209 MDMin: 23 22:54:26 -716.195517 0.0201 MDMin: 24 22:54:26 -716.196321 0.0226 MDMin: 25 22:54:26 -716.197106 0.0281 MDMin: 26 22:54:27 -716.197520 0.0239 MDMin: 27 22:54:27 -716.197825 0.0163 MDMin: 28 22:54:27 -716.198288 0.0145 MDMin: 29 22:54:27 -716.198871 0.0162 MDMin: 30 22:54:27 -716.199348 0.0255 MDMin: 31 22:54:27 -716.199528 0.0129 MDMin: 32 22:54:28 -716.199789 0.0122 MDMin: 33 22:54:28 -716.200151 0.0129 MDMin: 34 22:54:28 -716.200511 0.0222 MDMin: 35 22:54:28 -716.200676 0.0166 MDMin: 36 22:54:28 -716.200780 0.0100 MDMin: 37 22:54:28 -716.200971 0.0094 MDMin: 38 22:54:29 -716.201233 0.0090 MDMin: 39 22:54:29 -716.201515 0.0159 MDMin: 40 22:54:29 -716.201641 0.0173 MDMin: 41 22:54:29 -716.201671 0.0092 MDMin: 42 22:54:29 -716.201769 0.0087 MDMin: 43 22:54:29 -716.201860 0.0078 MDMin: 44 22:54:30 -716.201945 0.0077 MDMin: 45 22:54:30 -716.202025 0.0073 MDMin: 46 22:54:30 -716.202096 0.0070 MDMin: 47 22:54:30 -716.202160 0.0062 MDMin: 48 22:54:30 -716.202221 0.0063 MDMin: 49 22:54:30 -716.202278 0.0058 MDMin: 50 22:54:31 -716.202330 0.0058 MDMin: 51 22:54:31 -716.202376 0.0051 MDMin: 52 22:54:31 -716.202420 0.0051 MDMin: 53 22:54:31 -716.202461 0.0046 MDMin: 54 22:54:31 -716.202499 0.0048 MDMin: 55 22:54:32 -716.202532 0.0043 MDMin: 56 22:54:32 -716.202563 0.0042 MDMin: 57 22:54:32 -716.202593 0.0039 MDMin: 58 22:54:32 -716.202621 0.0040 MDMin: 59 22:54:32 -716.202646 0.0037 MDMin: 60 22:54:32 -716.202668 0.0035 MDMin: 61 22:54:33 -716.202689 0.0032 MDMin: 62 22:54:33 -716.202710 0.0033 MDMin: 63 22:54:33 -716.202729 0.0032 MDMin: 64 22:54:33 -716.202745 0.0030 MDMin: 65 22:54:33 -716.202761 0.0027 MDMin: 66 22:54:34 -716.202776 0.0028 MDMin: 67 22:54:34 -716.202790 0.0028 MDMin: 68 22:54:34 -716.202803 0.0026 MDMin: 69 22:54:34 -716.202814 0.0023 MDMin: 70 22:54:34 -716.202826 0.0050 MDMin: 71 22:54:35 -716.202837 0.0048 MDMin: 72 22:54:35 -716.202847 0.0022 MDMin: 73 22:54:35 -716.202856 0.0020 MDMin: 74 22:54:35 -716.202865 0.0049 MDMin: 75 22:54:36 -716.202873 0.0021 MDMin: 76 22:54:36 -716.202881 0.0019 MDMin: 77 22:54:36 -716.202889 0.0019 MDMin: 78 22:54:36 -716.202895 0.0017 MDMin: 79 22:54:36 -716.202901 0.0016 MDMin: 80 22:54:36 -716.202908 0.0016 MDMin: 81 22:54:36 -716.202914 0.0018 MDMin: 82 22:54:37 -716.202920 0.0018 MDMin: 83 22:54:37 -716.202924 0.0015 MDMin: 84 22:54:37 -716.202930 0.0014 MDMin: 85 22:54:37 -716.202935 0.0016 MDMin: 86 22:54:37 -716.202940 0.0017 MDMin: 87 22:54:37 -716.202944 0.0013 MDMin: 88 22:54:38 -716.202948 0.0012 MDMin: 89 22:54:38 -716.202952 0.0013 MDMin: 90 22:54:38 -716.202956 0.0014 MDMin: 91 22:54:38 -716.202960 0.0012 MDMin: 92 22:54:38 -716.202963 0.0009 Optimization terminated successfully. Current function value: 716.197505 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6827090099 Migration Energy: 0.939908995705 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:54:44 -1403.726212 2.6604 MDMin: 1 22:54:44 -1404.222272 1.7604 MDMin: 2 22:54:45 -1404.723429 0.3908 MDMin: 3 22:54:45 -1404.841209 0.3818 MDMin: 4 22:54:46 -1404.883820 0.1769 MDMin: 5 22:54:46 -1404.904105 0.1168 MDMin: 6 22:54:46 -1404.918810 0.0754 MDMin: 7 22:54:46 -1404.928527 0.1117 MDMin: 8 22:54:47 -1404.931607 0.1222 MDMin: 9 22:54:47 -1404.938752 0.0503 MDMin: 10 22:54:47 -1404.942239 0.0423 MDMin: 11 22:54:48 -1404.945460 0.0420 MDMin: 12 22:54:48 -1404.948056 0.0601 MDMin: 13 22:54:48 -1404.950248 0.0434 MDMin: 14 22:54:49 -1404.951692 0.0276 MDMin: 15 22:54:49 -1404.953169 0.0299 MDMin: 16 22:54:50 -1404.954683 0.0388 MDMin: 17 22:54:50 -1404.955787 0.0432 MDMin: 18 22:54:50 -1404.956544 0.0220 MDMin: 19 22:54:51 -1404.957462 0.0211 MDMin: 20 22:54:51 -1404.958543 0.0324 MDMin: 21 22:54:51 -1404.959475 0.0364 MDMin: 22 22:54:52 -1404.960049 0.0267 MDMin: 23 22:54:52 -1404.960643 0.0177 MDMin: 24 22:54:52 -1404.961381 0.0226 MDMin: 25 22:54:52 -1404.962117 0.0309 MDMin: 26 22:54:53 -1404.962618 0.0233 MDMin: 27 22:54:53 -1404.963018 0.0152 MDMin: 28 22:54:53 -1404.963535 0.0154 MDMin: 29 22:54:54 -1404.964135 0.0212 MDMin: 30 22:54:54 -1404.964621 0.0244 MDMin: 31 22:54:54 -1404.964917 0.0140 MDMin: 32 22:54:55 -1404.965275 0.0137 MDMin: 33 22:54:55 -1404.965733 0.0149 MDMin: 34 22:54:55 -1404.966173 0.0203 MDMin: 35 22:54:56 -1404.966438 0.0145 MDMin: 36 22:54:56 -1404.966667 0.0120 MDMin: 37 22:54:56 -1404.966980 0.0112 MDMin: 38 22:54:57 -1404.967347 0.0140 MDMin: 39 22:54:57 -1404.967633 0.0166 MDMin: 40 22:54:57 -1404.967790 0.0105 MDMin: 41 22:54:58 -1404.968001 0.0100 MDMin: 42 22:54:58 -1404.968282 0.0100 MDMin: 43 22:54:58 -1404.968558 0.0147 MDMin: 44 22:54:59 -1404.968706 0.0106 MDMin: 45 22:54:59 -1404.968825 0.0088 MDMin: 46 22:54:59 -1404.969005 0.0085 MDMin: 47 22:55:00 -1404.969232 0.0094 MDMin: 48 22:55:00 -1404.969426 0.0149 MDMin: 49 22:55:00 -1404.969511 0.0078 MDMin: 50 22:55:01 -1404.969621 0.0073 MDMin: 51 22:55:01 -1404.969777 0.0074 MDMin: 52 22:55:01 -1404.969944 0.0107 MDMin: 53 22:55:02 -1404.970043 0.0102 MDMin: 54 22:55:02 -1404.970098 0.0064 MDMin: 55 22:55:02 -1404.970195 0.0062 MDMin: 56 22:55:03 -1404.970333 0.0059 MDMin: 57 22:55:03 -1404.970488 0.0091 MDMin: 58 22:55:03 -1404.970571 0.0118 MDMin: 59 22:55:04 -1404.970593 0.0055 MDMin: 60 22:55:04 -1404.970659 0.0055 MDMin: 61 22:55:04 -1404.970727 0.0059 MDMin: 62 22:55:04 -1404.970785 0.0059 MDMin: 63 22:55:05 -1404.970831 0.0050 MDMin: 64 22:55:05 -1404.970880 0.0048 MDMin: 65 22:55:05 -1404.970933 0.0049 MDMin: 66 22:55:06 -1404.970984 0.0053 MDMin: 67 22:55:06 -1404.971022 0.0047 MDMin: 68 22:55:06 -1404.971057 0.0042 MDMin: 69 22:55:07 -1404.971098 0.0041 MDMin: 70 22:55:07 -1404.971140 0.0043 MDMin: 71 22:55:07 -1404.971174 0.0044 MDMin: 72 22:55:08 -1404.971201 0.0037 MDMin: 73 22:55:08 -1404.971230 0.0035 MDMin: 74 22:55:08 -1404.971263 0.0035 MDMin: 75 22:55:08 -1404.971295 0.0039 MDMin: 76 22:55:09 -1404.971317 0.0033 MDMin: 77 22:55:09 -1404.971337 0.0031 MDMin: 78 22:55:09 -1404.971362 0.0030 MDMin: 79 22:55:09 -1404.971389 0.0033 MDMin: 80 22:55:10 -1404.971410 0.0032 MDMin: 81 22:55:10 -1404.971425 0.0027 MDMin: 82 22:55:10 -1404.971443 0.0048 MDMin: 83 22:55:11 -1404.971464 0.0028 MDMin: 84 22:55:11 -1404.971484 0.0029 MDMin: 85 22:55:11 -1404.971498 0.0026 MDMin: 86 22:55:11 -1404.971510 0.0022 MDMin: 87 22:55:12 -1404.971525 0.0023 MDMin: 88 22:55:12 -1404.971542 0.0047 MDMin: 89 22:55:12 -1404.971556 0.0025 MDMin: 90 22:55:13 -1404.971565 0.0019 MDMin: 91 22:55:13 -1404.971576 0.0020 MDMin: 92 22:55:13 -1404.971589 0.0019 MDMin: 93 22:55:13 -1404.971602 0.0022 MDMin: 94 22:55:14 -1404.971610 0.0019 MDMin: 95 22:55:14 -1404.971618 0.0018 MDMin: 96 22:55:14 -1404.971628 0.0047 MDMin: 97 22:55:15 -1404.971638 0.0022 MDMin: 98 22:55:15 -1404.971647 0.0021 MDMin: 99 22:55:15 -1404.971653 0.0016 MDMin: 100 22:55:16 -1404.971660 0.0047 MDMin: 101 22:55:16 -1404.971668 0.0019 MDMin: 102 22:55:16 -1404.971677 0.0017 MDMin: 103 22:55:16 -1404.971683 0.0016 MDMin: 104 22:55:17 -1404.971688 0.0015 MDMin: 105 22:55:17 -1404.971694 0.0013 MDMin: 106 22:55:17 -1404.971701 0.0015 MDMin: 107 22:55:18 -1404.971708 0.0017 MDMin: 108 22:55:18 -1404.971712 0.0013 MDMin: 109 22:55:18 -1404.971716 0.0012 MDMin: 110 22:55:19 -1404.971722 0.0013 MDMin: 111 22:55:19 -1404.971728 0.0013 MDMin: 112 22:55:19 -1404.971732 0.0013 MDMin: 113 22:55:19 -1404.971736 0.0010 MDMin: 114 22:55:20 -1404.971740 0.0011 MDMin: 115 22:55:20 -1404.971746 0.0010 Optimization terminated successfully. Current function value: 1404.966230 Iterations: 15 Function evaluations: 30 Formation Energy: 2.68206082104 Migration Energy: 0.940890382577 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:55:26 -2431.233539 2.6617 MDMin: 1 22:55:27 -2431.730050 1.7608 MDMin: 2 22:55:27 -2432.231303 0.3910 MDMin: 3 22:55:27 -2432.349004 0.3822 MDMin: 4 22:55:28 -2432.391682 0.1769 MDMin: 5 22:55:28 -2432.411943 0.1168 MDMin: 6 22:55:29 -2432.426662 0.0753 MDMin: 7 22:55:29 -2432.436436 0.1108 MDMin: 8 22:55:30 -2432.439795 0.1188 MDMin: 9 22:55:30 -2432.446379 0.0522 MDMin: 10 22:55:31 -2432.449844 0.0425 MDMin: 11 22:55:31 -2432.452961 0.0461 MDMin: 12 22:55:32 -2432.455483 0.0697 MDMin: 13 22:55:32 -2432.457454 0.0464 MDMin: 14 22:55:32 -2432.458689 0.0320 MDMin: 15 22:55:33 -2432.460022 0.0384 MDMin: 16 22:55:33 -2432.461385 0.0442 MDMin: 17 22:55:34 -2432.462365 0.0443 MDMin: 18 22:55:34 -2432.463053 0.0281 MDMin: 19 22:55:35 -2432.463891 0.0220 MDMin: 20 22:55:35 -2432.464862 0.0360 MDMin: 21 22:55:36 -2432.465668 0.0357 MDMin: 22 22:55:36 -2432.466176 0.0217 MDMin: 23 22:55:37 -2432.466747 0.0190 MDMin: 24 22:55:38 -2432.467462 0.0201 MDMin: 25 22:55:38 -2432.468151 0.0318 MDMin: 26 22:55:39 -2432.468599 0.0199 MDMin: 27 22:55:39 -2432.468987 0.0148 MDMin: 28 22:55:40 -2432.469496 0.0147 MDMin: 29 22:55:40 -2432.470077 0.0208 MDMin: 30 22:55:41 -2432.470530 0.0220 MDMin: 31 22:55:41 -2432.470813 0.0129 MDMin: 32 22:55:41 -2432.471172 0.0128 MDMin: 33 22:55:42 -2432.471636 0.0150 MDMin: 34 22:55:42 -2432.472075 0.0187 MDMin: 35 22:55:43 -2432.472334 0.0142 MDMin: 36 22:55:43 -2432.472570 0.0113 MDMin: 37 22:55:44 -2432.472896 0.0108 MDMin: 38 22:55:44 -2432.473277 0.0119 MDMin: 39 22:55:45 -2432.473573 0.0188 MDMin: 40 22:55:45 -2432.473741 0.0100 MDMin: 41 22:55:46 -2432.473970 0.0089 MDMin: 42 22:55:46 -2432.474277 0.0099 MDMin: 43 22:55:47 -2432.474580 0.0170 MDMin: 44 22:55:47 -2432.474749 0.0098 MDMin: 45 22:55:47 -2432.474887 0.0080 MDMin: 46 22:55:48 -2432.475093 0.0083 MDMin: 47 22:55:48 -2432.475355 0.0096 MDMin: 48 22:55:49 -2432.475583 0.0118 MDMin: 49 22:55:49 -2432.475691 0.0072 MDMin: 50 22:55:50 -2432.475824 0.0074 MDMin: 51 22:55:50 -2432.476013 0.0068 MDMin: 52 22:55:51 -2432.476220 0.0083 MDMin: 53 22:55:51 -2432.476352 0.0100 MDMin: 54 22:55:52 -2432.476430 0.0065 MDMin: 55 22:55:52 -2432.476558 0.0061 MDMin: 56 22:55:52 -2432.476737 0.0064 MDMin: 57 22:55:53 -2432.476925 0.0105 MDMin: 58 22:55:53 -2432.477016 0.0068 MDMin: 59 22:55:54 -2432.477068 0.0056 MDMin: 60 22:55:54 -2432.477171 0.0054 MDMin: 61 22:55:55 -2432.477323 0.0052 MDMin: 62 22:55:55 -2432.477516 0.0050 MDMin: 63 22:55:56 -2432.477727 0.0073 MDMin: 64 22:55:56 -2432.477823 0.0104 MDMin: 65 22:55:57 -2432.477841 0.0052 MDMin: 66 22:55:57 -2432.477907 0.0055 MDMin: 67 22:55:58 -2432.477943 0.0044 MDMin: 68 22:55:58 -2432.478007 0.0042 MDMin: 69 22:55:59 -2432.478098 0.0042 MDMin: 70 22:55:59 -2432.478202 0.0052 MDMin: 71 22:56:00 -2432.478261 0.0054 MDMin: 72 22:56:00 -2432.478279 0.0039 MDMin: 73 22:56:01 -2432.478329 0.0036 MDMin: 74 22:56:01 -2432.478389 0.0039 MDMin: 75 22:56:02 -2432.478439 0.0043 MDMin: 76 22:56:02 -2432.478469 0.0036 MDMin: 77 22:56:03 -2432.478505 0.0033 MDMin: 78 22:56:03 -2432.478552 0.0035 MDMin: 79 22:56:04 -2432.478600 0.0037 MDMin: 80 22:56:04 -2432.478633 0.0048 MDMin: 81 22:56:05 -2432.478656 0.0030 MDMin: 82 22:56:05 -2432.478689 0.0031 MDMin: 83 22:56:06 -2432.478732 0.0028 MDMin: 84 22:56:06 -2432.478772 0.0034 MDMin: 85 22:56:07 -2432.478793 0.0027 MDMin: 86 22:56:07 -2432.478814 0.0028 MDMin: 87 22:56:08 -2432.478844 0.0026 MDMin: 88 22:56:08 -2432.478880 0.0028 MDMin: 89 22:56:08 -2432.478907 0.0031 MDMin: 90 22:56:09 -2432.478921 0.0026 MDMin: 91 22:56:09 -2432.478943 0.0024 MDMin: 92 22:56:10 -2432.478972 0.0025 MDMin: 93 22:56:10 -2432.479003 0.0027 MDMin: 94 22:56:11 -2432.479020 0.0025 MDMin: 95 22:56:11 -2432.479031 0.0047 MDMin: 96 22:56:11 -2432.479050 0.0022 MDMin: 97 22:56:12 -2432.479076 0.0020 MDMin: 98 22:56:12 -2432.479106 0.0048 MDMin: 99 22:56:13 -2432.479121 0.0044 MDMin: 100 22:56:13 -2432.479128 0.0019 MDMin: 101 22:56:14 -2432.479143 0.0019 MDMin: 102 22:56:14 -2432.479164 0.0018 MDMin: 103 22:56:15 -2432.479186 0.0039 MDMin: 104 22:56:15 -2432.479198 0.0032 MDMin: 105 22:56:16 -2432.479203 0.0017 MDMin: 106 22:56:16 -2432.479216 0.0017 MDMin: 107 22:56:17 -2432.479233 0.0016 MDMin: 108 22:56:17 -2432.479255 0.0021 MDMin: 109 22:56:17 -2432.479270 0.0041 MDMin: 110 22:56:18 -2432.479274 0.0015 MDMin: 111 22:56:18 -2432.479284 0.0017 MDMin: 112 22:56:19 -2432.479293 0.0018 MDMin: 113 22:56:19 -2432.479301 0.0016 MDMin: 114 22:56:20 -2432.479308 0.0013 MDMin: 115 22:56:20 -2432.479316 0.0015 MDMin: 116 22:56:21 -2432.479325 0.0015 MDMin: 117 22:56:21 -2432.479332 0.0016 MDMin: 118 22:56:21 -2432.479338 0.0012 MDMin: 119 22:56:22 -2432.479344 0.0047 MDMin: 120 22:56:22 -2432.479352 0.0018 MDMin: 121 22:56:23 -2432.479359 0.0015 MDMin: 122 22:56:23 -2432.479365 0.0013 MDMin: 123 22:56:24 -2432.479370 0.0012 MDMin: 124 22:56:24 -2432.479376 0.0012 MDMin: 125 22:56:24 -2432.479382 0.0013 MDMin: 126 22:56:25 -2432.479388 0.0015 MDMin: 127 22:56:25 -2432.479392 0.0012 MDMin: 128 22:56:26 -2432.479397 0.0012 MDMin: 129 22:56:26 -2432.479402 0.0013 MDMin: 130 22:56:26 -2432.479408 0.0016 MDMin: 131 22:56:27 -2432.479412 0.0015 MDMin: 132 22:56:27 -2432.479416 0.0012 MDMin: 133 22:56:28 -2432.479420 0.0011 MDMin: 134 22:56:28 -2432.479425 0.0046 MDMin: 135 22:56:28 -2432.479429 0.0016 MDMin: 136 22:56:29 -2432.479432 0.0011 MDMin: 137 22:56:29 -2432.479436 0.0010 Optimization terminated successfully. Current function value: 2432.473867 Iterations: 15 Function evaluations: 30 Formation Energy: 2.68187993667 Migration Energy: 0.941375236464 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9399089957051956, 2.682709009895575] [5, 0.9408903825772086, 2.682060821041887] [6, 0.9413752364635002, 2.6818799366710664] [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: [0.9399089957051956, 0.9408903825772086] Fitting Results: (array([ 0.94192003, -0.12870648]), 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: [0.9408903825772086, 0.9413752364635002] Fitting Results: (array([ 0.94204124, -0.14385775]), 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: [0.9399089957051956, 0.9408903825772086, 0.9413752364635002] Fitting Results: (array([ 0.94197334, -0.13255941]), array([7.96288225e-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: [2.682709009895575, 2.682060821041887] Fitting Results: (array([2.68138075, 0.08500837]), 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: [2.682060821041887, 2.6818799366710664] Fitting Results: (array([2.68163147, 0.05366899]), 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: [2.682709009895575, 2.682060821041887, 2.6818799366710664] Fitting Results: (array([2.68149102, 0.07703883]), array([3.40685051e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9420412445490658, 6.975084287914799e-05] Vacancy Formation Energy: [2.6816314691287313, 0.0001409005840390282] FIRE Uncertainty: 1.12863883714e-05 [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" 0.9420412445490658 "source-unit" "eV" "source-std-uncert-value" 6.975084287914799e-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" 4.09774389863 "source-unit" "angstrom" } "host-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "host-c" { "source-value" 4.09774389863 "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" 2.6816314691287313 "source-unit" "eV" "source-std-uncert-value" 0.0001409005840390282 } "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" 4.09774389863 "source-unit" "angstrom" } "host-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "host-c" { "source-value" 4.09774389863 "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" -11.291296045344248 "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" 4.09774389863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09774389863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09774389863 "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" ] } } ]