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: Al Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 fcc [4.061213478446007] 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 16:44:21 -684.570497 2.0589 MDMin: 1 16:44:21 -684.892101 1.5345 MDMin: 2 16:44:21 -685.339705 0.4374 MDMin: 3 16:44:22 -685.515026 0.1533 MDMin: 4 16:44:22 -685.556981 0.1399 MDMin: 5 16:44:22 -685.573293 0.0935 MDMin: 6 16:44:23 -685.582740 0.0584 MDMin: 7 16:44:23 -685.590567 0.0547 MDMin: 8 16:44:24 -685.596295 0.0518 MDMin: 9 16:44:24 -685.600131 0.0550 MDMin: 10 16:44:24 -685.604489 0.0310 MDMin: 11 16:44:25 -685.607264 0.0324 MDMin: 12 16:44:25 -685.610286 0.0270 MDMin: 13 16:44:26 -685.612835 0.0357 MDMin: 14 16:44:26 -685.614765 0.0381 MDMin: 15 16:44:26 -685.616163 0.0224 MDMin: 16 16:44:27 -685.617461 0.0216 MDMin: 17 16:44:27 -685.619138 0.0217 MDMin: 18 16:44:27 -685.620958 0.0375 MDMin: 19 16:44:28 -685.622027 0.0459 MDMin: 20 16:44:28 -685.622359 0.0195 MDMin: 21 16:44:29 -685.623126 0.0194 MDMin: 22 16:44:29 -685.624074 0.0200 MDMin: 23 16:44:30 -685.624972 0.0255 MDMin: 24 16:44:30 -685.625498 0.0207 MDMin: 25 16:44:30 -685.625883 0.0164 MDMin: 26 16:44:31 -685.626418 0.0158 MDMin: 27 16:44:31 -685.627095 0.0160 MDMin: 28 16:44:31 -685.627758 0.0192 MDMin: 29 16:44:32 -685.628101 0.0153 MDMin: 30 16:44:32 -685.628349 0.0136 MDMin: 31 16:44:33 -685.628722 0.0129 MDMin: 32 16:44:33 -685.629208 0.0134 MDMin: 33 16:44:34 -685.629731 0.0175 MDMin: 34 16:44:34 -685.630017 0.0157 MDMin: 35 16:44:35 -685.630142 0.0171 MDMin: 36 16:44:35 -685.630384 0.0127 MDMin: 37 16:44:36 -685.630730 0.0109 MDMin: 38 16:44:36 -685.631127 0.0105 MDMin: 39 16:44:37 -685.631482 0.0184 MDMin: 40 16:44:37 -685.631576 0.0086 MDMin: 41 16:44:38 -685.631718 0.0084 MDMin: 42 16:44:38 -685.631918 0.0082 MDMin: 43 16:44:39 -685.632165 0.0086 MDMin: 44 16:44:39 -685.632373 0.0152 MDMin: 45 16:44:40 -685.632441 0.0071 MDMin: 46 16:44:41 -685.632528 0.0068 MDMin: 47 16:44:41 -685.632651 0.0067 MDMin: 48 16:44:41 -685.632795 0.0072 MDMin: 49 16:44:42 -685.632921 0.0100 MDMin: 50 16:44:43 -685.632969 0.0061 MDMin: 51 16:44:43 -685.633026 0.0055 MDMin: 52 16:44:43 -685.633105 0.0055 MDMin: 53 16:44:44 -685.633197 0.0056 MDMin: 54 16:44:44 -685.633279 0.0076 MDMin: 55 16:44:44 -685.633313 0.0047 MDMin: 56 16:44:45 -685.633351 0.0045 MDMin: 57 16:44:45 -685.633404 0.0043 MDMin: 58 16:44:46 -685.633469 0.0047 MDMin: 59 16:44:46 -685.633521 0.0061 MDMin: 60 16:44:46 -685.633544 0.0039 MDMin: 61 16:44:47 -685.633571 0.0036 MDMin: 62 16:44:47 -685.633607 0.0039 MDMin: 63 16:44:48 -685.633652 0.0037 MDMin: 64 16:44:48 -685.633688 0.0051 MDMin: 65 16:44:49 -685.633703 0.0032 MDMin: 66 16:44:49 -685.633723 0.0030 MDMin: 67 16:44:50 -685.633748 0.0036 MDMin: 68 16:44:50 -685.633779 0.0031 MDMin: 69 16:44:51 -685.633804 0.0036 MDMin: 70 16:44:51 -685.633814 0.0025 MDMin: 71 16:44:52 -685.633828 0.0035 MDMin: 72 16:44:52 -685.633847 0.0023 MDMin: 73 16:44:53 -685.633867 0.0024 MDMin: 74 16:44:53 -685.633886 0.0027 MDMin: 75 16:44:54 -685.633893 0.0020 MDMin: 76 16:44:54 -685.633903 0.0019 MDMin: 77 16:44:55 -685.633917 0.0019 MDMin: 78 16:44:55 -685.633931 0.0021 MDMin: 79 16:44:56 -685.633945 0.0025 MDMin: 80 16:44:56 -685.633950 0.0016 MDMin: 81 16:44:57 -685.633958 0.0016 MDMin: 82 16:44:57 -685.633968 0.0015 MDMin: 83 16:44:58 -685.633979 0.0017 MDMin: 84 16:44:58 -685.633988 0.0020 MDMin: 85 16:44:59 -685.633992 0.0013 MDMin: 86 16:44:59 -685.633997 0.0012 MDMin: 87 16:45:00 -685.634004 0.0012 MDMin: 88 16:45:00 -685.634013 0.0013 MDMin: 89 16:45:01 -685.634021 0.0018 MDMin: 90 16:45:01 -685.634023 0.0010 MDMin: 91 16:45:02 -685.634027 0.0010 Optimization terminated successfully. Current function value: 685.630379 Iterations: 15 Function evaluations: 30 Formation Energy: 2.428914736714887 Migration Energy: 0.5467810264078707 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:45:03 -1343.470987 2.0625 MDMin: 1 16:45:04 -1343.793516 1.5365 MDMin: 2 16:45:05 -1344.241833 0.4369 MDMin: 3 16:45:06 -1344.417071 0.1533 MDMin: 4 16:45:06 -1344.458767 0.1399 MDMin: 5 16:45:07 -1344.475232 0.0931 MDMin: 6 16:45:08 -1344.484652 0.0582 MDMin: 7 16:45:09 -1344.492343 0.0570 MDMin: 8 16:45:09 -1344.497620 0.0567 MDMin: 9 16:45:10 -1344.501371 0.0557 MDMin: 10 16:45:10 -1344.504863 0.0321 MDMin: 11 16:45:10 -1344.507303 0.0282 MDMin: 12 16:45:11 -1344.510029 0.0270 MDMin: 13 16:45:12 -1344.512451 0.0390 MDMin: 14 16:45:13 -1344.514026 0.0376 MDMin: 15 16:45:15 -1344.514777 0.0211 MDMin: 16 16:45:15 -1344.515879 0.0200 MDMin: 17 16:45:16 -1344.517374 0.0194 MDMin: 18 16:45:17 -1344.519074 0.0208 MDMin: 19 16:45:17 -1344.520499 0.0423 MDMin: 20 16:45:18 -1344.520958 0.0166 MDMin: 21 16:45:19 -1344.521591 0.0162 MDMin: 22 16:45:20 -1344.522458 0.0151 MDMin: 23 16:45:21 -1344.523445 0.0173 MDMin: 24 16:45:22 -1344.524204 0.0267 MDMin: 25 16:45:23 -1344.524490 0.0140 MDMin: 26 16:45:23 -1344.524965 0.0132 MDMin: 27 16:45:24 -1344.525633 0.0126 MDMin: 28 16:45:25 -1344.526430 0.0127 MDMin: 29 16:45:27 -1344.527170 0.0267 MDMin: 30 16:45:28 -1344.527425 0.0120 MDMin: 31 16:45:29 -1344.527678 0.0108 MDMin: 32 16:45:31 -1344.528051 0.0109 MDMin: 33 16:45:33 -1344.528536 0.0108 MDMin: 34 16:45:35 -1344.529056 0.0185 MDMin: 35 16:45:37 -1344.529373 0.0180 MDMin: 36 16:45:38 -1344.529499 0.0112 MDMin: 37 16:45:39 -1344.529744 0.0107 MDMin: 38 16:45:41 -1344.530082 0.0094 MDMin: 39 16:45:42 -1344.530493 0.0094 MDMin: 40 16:45:43 -1344.530875 0.0172 MDMin: 41 16:45:45 -1344.531021 0.0088 MDMin: 42 16:45:47 -1344.531126 0.0077 MDMin: 43 16:45:48 -1344.531301 0.0076 MDMin: 44 16:45:49 -1344.531535 0.0071 MDMin: 45 16:45:51 -1344.531825 0.0071 MDMin: 46 16:45:52 -1344.532101 0.0108 MDMin: 47 16:45:53 -1344.532222 0.0087 MDMin: 48 16:45:54 -1344.532268 0.0063 MDMin: 49 16:45:56 -1344.532373 0.0059 MDMin: 50 16:45:57 -1344.532514 0.0059 MDMin: 51 16:45:58 -1344.532678 0.0062 MDMin: 52 16:46:00 -1344.532818 0.0089 MDMin: 53 16:46:00 -1344.532876 0.0052 MDMin: 54 16:46:02 -1344.532949 0.0051 MDMin: 55 16:46:04 -1344.533052 0.0050 MDMin: 56 16:46:06 -1344.533169 0.0051 MDMin: 57 16:46:07 -1344.533272 0.0075 MDMin: 58 16:46:08 -1344.533316 0.0045 MDMin: 59 16:46:09 -1344.533371 0.0044 MDMin: 60 16:46:12 -1344.533445 0.0042 MDMin: 61 16:46:13 -1344.533536 0.0044 MDMin: 62 16:46:14 -1344.533609 0.0064 MDMin: 63 16:46:16 -1344.533644 0.0039 MDMin: 64 16:46:17 -1344.533686 0.0037 MDMin: 65 16:46:18 -1344.533743 0.0037 MDMin: 66 16:46:19 -1344.533808 0.0038 MDMin: 67 16:46:20 -1344.533866 0.0057 MDMin: 68 16:46:21 -1344.533893 0.0034 MDMin: 69 16:46:21 -1344.533923 0.0033 MDMin: 70 16:46:22 -1344.533964 0.0032 MDMin: 71 16:46:24 -1344.534015 0.0034 MDMin: 72 16:46:24 -1344.534056 0.0052 MDMin: 73 16:46:26 -1344.534079 0.0029 MDMin: 74 16:46:27 -1344.534102 0.0029 MDMin: 75 16:46:28 -1344.534134 0.0028 MDMin: 76 16:46:29 -1344.534169 0.0029 MDMin: 77 16:46:30 -1344.534203 0.0043 MDMin: 78 16:46:31 -1344.534221 0.0027 MDMin: 79 16:46:33 -1344.534238 0.0025 MDMin: 80 16:46:33 -1344.534261 0.0025 MDMin: 81 16:46:34 -1344.534289 0.0024 MDMin: 82 16:46:36 -1344.534314 0.0033 MDMin: 83 16:46:37 -1344.534331 0.0025 MDMin: 84 16:46:38 -1344.534343 0.0023 MDMin: 85 16:46:39 -1344.534360 0.0022 MDMin: 86 16:46:41 -1344.534380 0.0022 MDMin: 87 16:46:42 -1344.534403 0.0028 MDMin: 88 16:46:43 -1344.534418 0.0027 MDMin: 89 16:46:44 -1344.534426 0.0019 MDMin: 90 16:46:45 -1344.534438 0.0019 MDMin: 91 16:46:47 -1344.534454 0.0027 MDMin: 92 16:46:48 -1344.534473 0.0020 MDMin: 93 16:46:49 -1344.534489 0.0030 MDMin: 94 16:46:50 -1344.534495 0.0017 MDMin: 95 16:46:52 -1344.534503 0.0017 MDMin: 96 16:46:53 -1344.534516 0.0028 MDMin: 97 16:46:54 -1344.534529 0.0019 MDMin: 98 16:46:55 -1344.534542 0.0024 MDMin: 99 16:46:55 -1344.534547 0.0016 MDMin: 100 16:46:57 -1344.534554 0.0015 MDMin: 101 16:46:57 -1344.534561 0.0016 MDMin: 102 16:46:59 -1344.534572 0.0014 MDMin: 103 16:47:00 -1344.534581 0.0018 MDMin: 104 16:47:01 -1344.534586 0.0013 MDMin: 105 16:47:03 -1344.534590 0.0014 MDMin: 106 16:47:05 -1344.534596 0.0014 MDMin: 107 16:47:06 -1344.534604 0.0013 MDMin: 108 16:47:07 -1344.534611 0.0014 MDMin: 109 16:47:09 -1344.534616 0.0013 MDMin: 110 16:47:10 -1344.534619 0.0012 MDMin: 111 16:47:11 -1344.534623 0.0013 MDMin: 112 16:47:12 -1344.534629 0.0018 MDMin: 113 16:47:13 -1344.534635 0.0023 MDMin: 114 16:47:15 -1344.534641 0.0013 MDMin: 115 16:47:16 -1344.534644 0.0010 MDMin: 116 16:47:18 -1344.534647 0.0015 MDMin: 117 16:47:18 -1344.534651 0.0014 MDMin: 118 16:47:20 -1344.534656 0.0010 MDMin: 119 16:47:22 -1344.534660 0.0011 MDMin: 120 16:47:23 -1344.534663 0.0010 MDMin: 121 16:47:24 -1344.534665 0.0012 MDMin: 122 16:47:25 -1344.534668 0.0013 MDMin: 123 16:47:26 -1344.534672 0.0017 MDMin: 124 16:47:27 -1344.534675 0.0019 MDMin: 125 16:47:29 -1344.534679 0.0009 Optimization terminated successfully. Current function value: 1344.530968 Iterations: 15 Function evaluations: 30 Formation Energy: 2.427630279922596 Migration Energy: 0.5489746880891744 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:47:35 -2326.422476 2.0627 MDMin: 1 16:47:36 -2326.745113 1.5364 MDMin: 2 16:47:38 -2327.193450 0.4364 MDMin: 3 16:47:40 -2327.368617 0.1532 MDMin: 4 16:47:42 -2327.410257 0.1397 MDMin: 5 16:47:44 -2327.426713 0.0933 MDMin: 6 16:47:46 -2327.436134 0.0582 MDMin: 7 16:47:47 -2327.443818 0.0570 MDMin: 8 16:47:49 -2327.449061 0.0567 MDMin: 9 16:47:50 -2327.452774 0.0553 MDMin: 10 16:47:51 -2327.456236 0.0321 MDMin: 11 16:47:52 -2327.458639 0.0282 MDMin: 12 16:47:55 -2327.461303 0.0267 MDMin: 13 16:47:56 -2327.463575 0.0378 MDMin: 14 16:47:58 -2327.465100 0.0377 MDMin: 15 16:48:00 -2327.465869 0.0209 MDMin: 16 16:48:01 -2327.466906 0.0200 MDMin: 17 16:48:03 -2327.468277 0.0193 MDMin: 18 16:48:04 -2327.469840 0.0201 MDMin: 19 16:48:06 -2327.471086 0.0348 MDMin: 20 16:48:06 -2327.471530 0.0166 MDMin: 21 16:48:07 -2327.472109 0.0161 MDMin: 22 16:48:07 -2327.472881 0.0151 MDMin: 23 16:48:09 -2327.473738 0.0163 MDMin: 24 16:48:10 -2327.474346 0.0194 MDMin: 25 16:48:11 -2327.474586 0.0131 MDMin: 26 16:48:13 -2327.475008 0.0125 MDMin: 27 16:48:14 -2327.475608 0.0118 MDMin: 28 16:48:15 -2327.476314 0.0115 MDMin: 29 16:48:16 -2327.476943 0.0204 MDMin: 30 16:48:17 -2327.477144 0.0104 MDMin: 31 16:48:18 -2327.477420 0.0099 MDMin: 32 16:48:19 -2327.477815 0.0097 MDMin: 33 16:48:21 -2327.478300 0.0097 MDMin: 34 16:48:23 -2327.478742 0.0137 MDMin: 35 16:48:24 -2327.478937 0.0157 MDMin: 36 16:48:25 -2327.479117 0.0125 MDMin: 37 16:48:26 -2327.479380 0.0102 MDMin: 38 16:48:28 -2327.479719 0.0093 MDMin: 39 16:48:29 -2327.480087 0.0103 MDMin: 40 16:48:30 -2327.480318 0.0095 MDMin: 41 16:48:31 -2327.480424 0.0076 MDMin: 42 16:48:31 -2327.480613 0.0074 MDMin: 43 16:48:32 -2327.480873 0.0070 MDMin: 44 16:48:33 -2327.481198 0.0067 MDMin: 45 16:48:34 -2327.481543 0.0122 MDMin: 46 16:48:35 -2327.481695 0.0107 MDMin: 47 16:48:36 -2327.481730 0.0062 MDMin: 48 16:48:38 -2327.481838 0.0061 MDMin: 49 16:48:38 -2327.481967 0.0059 MDMin: 50 16:48:39 -2327.482122 0.0058 MDMin: 51 16:48:40 -2327.482276 0.0065 MDMin: 52 16:48:42 -2327.482383 0.0056 MDMin: 53 16:48:43 -2327.482472 0.0054 MDMin: 54 16:48:44 -2327.482581 0.0054 MDMin: 55 16:48:45 -2327.482712 0.0054 MDMin: 56 16:48:46 -2327.482845 0.0061 MDMin: 57 16:48:48 -2327.482934 0.0056 MDMin: 58 16:48:49 -2327.483005 0.0049 MDMin: 59 16:48:50 -2327.483095 0.0047 MDMin: 60 16:48:51 -2327.483206 0.0048 MDMin: 61 16:48:52 -2327.483321 0.0057 MDMin: 62 16:48:54 -2327.483396 0.0047 MDMin: 63 16:48:55 -2327.483451 0.0043 MDMin: 64 16:48:56 -2327.483525 0.0043 MDMin: 65 16:48:57 -2327.483618 0.0043 MDMin: 66 16:48:58 -2327.483719 0.0046 MDMin: 67 16:48:59 -2327.483785 0.0049 MDMin: 68 16:49:00 -2327.483827 0.0040 MDMin: 69 16:49:01 -2327.483886 0.0038 MDMin: 70 16:49:03 -2327.483966 0.0038 MDMin: 71 16:49:04 -2327.484058 0.0042 MDMin: 72 16:49:05 -2327.484124 0.0048 MDMin: 73 16:49:06 -2327.484153 0.0035 MDMin: 74 16:49:07 -2327.484203 0.0034 MDMin: 75 16:49:08 -2327.484271 0.0033 MDMin: 76 16:49:09 -2327.484355 0.0033 MDMin: 77 16:49:10 -2327.484443 0.0043 MDMin: 78 16:49:11 -2327.484478 0.0032 MDMin: 79 16:49:12 -2327.484496 0.0030 MDMin: 80 16:49:14 -2327.484533 0.0029 MDMin: 81 16:49:16 -2327.484584 0.0029 MDMin: 82 16:49:17 -2327.484650 0.0029 MDMin: 83 16:49:19 -2327.484713 0.0035 MDMin: 84 16:49:20 -2327.484742 0.0031 MDMin: 85 16:49:22 -2327.484756 0.0026 MDMin: 86 16:49:23 -2327.484784 0.0025 MDMin: 87 16:49:24 -2327.484824 0.0024 MDMin: 88 16:49:25 -2327.484876 0.0024 MDMin: 89 16:49:26 -2327.484926 0.0030 MDMin: 90 16:49:27 -2327.484951 0.0026 MDMin: 91 16:49:28 -2327.484960 0.0023 MDMin: 92 16:49:29 -2327.484981 0.0022 MDMin: 93 16:49:31 -2327.485008 0.0022 MDMin: 94 16:49:32 -2327.485042 0.0024 MDMin: 95 16:49:33 -2327.485067 0.0023 MDMin: 96 16:49:34 -2327.485081 0.0021 MDMin: 97 16:49:35 -2327.485097 0.0020 MDMin: 98 16:49:36 -2327.485122 0.0020 MDMin: 99 16:49:37 -2327.485148 0.0020 MDMin: 100 16:49:38 -2327.485172 0.0023 MDMin: 101 16:49:39 -2327.485183 0.0019 MDMin: 102 16:49:40 -2327.485196 0.0018 MDMin: 103 16:49:41 -2327.485216 0.0018 MDMin: 104 16:49:43 -2327.485239 0.0022 MDMin: 105 16:49:44 -2327.485259 0.0023 MDMin: 106 16:49:45 -2327.485269 0.0017 MDMin: 107 16:49:47 -2327.485280 0.0017 MDMin: 108 16:49:48 -2327.485295 0.0017 MDMin: 109 16:49:50 -2327.485313 0.0018 MDMin: 110 16:49:50 -2327.485330 0.0021 MDMin: 111 16:49:51 -2327.485338 0.0016 MDMin: 112 16:49:53 -2327.485347 0.0015 MDMin: 113 16:49:54 -2327.485359 0.0015 MDMin: 114 16:49:55 -2327.485373 0.0017 MDMin: 115 16:49:57 -2327.485388 0.0020 MDMin: 116 16:49:58 -2327.485395 0.0015 MDMin: 117 16:49:59 -2327.485403 0.0014 MDMin: 118 16:50:01 -2327.485412 0.0030 MDMin: 119 16:50:01 -2327.485423 0.0017 MDMin: 120 16:50:02 -2327.485435 0.0020 MDMin: 121 16:50:04 -2327.485443 0.0016 MDMin: 122 16:50:05 -2327.485449 0.0013 MDMin: 123 16:50:06 -2327.485456 0.0014 MDMin: 124 16:50:08 -2327.485465 0.0016 MDMin: 125 16:50:09 -2327.485476 0.0020 MDMin: 126 16:50:10 -2327.485482 0.0016 MDMin: 127 16:50:11 -2327.485487 0.0012 MDMin: 128 16:50:12 -2327.485492 0.0014 MDMin: 129 16:50:14 -2327.485499 0.0016 MDMin: 130 16:50:14 -2327.485508 0.0020 MDMin: 131 16:50:15 -2327.485514 0.0017 MDMin: 132 16:50:17 -2327.485518 0.0011 MDMin: 133 16:50:18 -2327.485523 0.0014 MDMin: 134 16:50:19 -2327.485529 0.0016 MDMin: 135 16:50:20 -2327.485537 0.0011 MDMin: 136 16:50:22 -2327.485543 0.0012 MDMin: 137 16:50:23 -2327.485546 0.0010 Optimization terminated successfully. Current function value: 2327.481827 Iterations: 15 Function evaluations: 30 Formation Energy: 2.4272651316982774 Migration Energy: 0.549897395852895 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5467810264078707, 2.428914736714887] [5, 0.5489746880891744, 2.427630279922596] [6, 0.549897395852895, 2.4272651316982774] [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: [0.5467810264078707, 0.5489746880891744] Fitting Results: (array([ 0.55127623, -0.28769334]), 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: [0.5489746880891744, 0.549897395852895] Fitting Results: (array([ 0.55116485, -0.27377044]), 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: [0.5467810264078707, 0.5489746880891744, 0.549897395852895] Fitting Results: (array([ 0.55122725, -0.28415277]), array([6.72405928e-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: [2.428914736714887, 2.427630279922596] Fitting Results: (array([2.42628265, 0.16845335]), 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: [2.427630279922596, 2.4272651316982774] Fitting Results: (array([2.42676355, 0.10834068]), 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: [2.428914736714887, 2.427630279922596, 2.4272651316982774] Fitting Results: (array([2.42649416, 0.15316682]), array([1.2534417e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5511648515722916, 6.23956411418547e-05] Vacancy Formation Energy: [2.4267635544670707, 0.0002693956351915716] 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" 0.5511648515722916 "source-unit" "eV" "source-std-uncert-value" 6.23956411418547e-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" 4.061213478446007 "source-unit" "angstrom" } "host-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "host-c" { "source-value" 4.061213478446007 "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" [ "Al" ] } } { "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" 2.4267635544670707 "source-unit" "eV" "source-std-uncert-value" 0.0002693956351915716 } "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" 4.061213478446007 "source-unit" "angstrom" } "host-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "host-c" { "source-value" 4.061213478446007 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.801663913343882 "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" 4.061213478446007 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.061213478446007 "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" [ "Al" ] } } ]