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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Al__MO_411898953661_001 fcc [4.06121344119] 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 22:56:45 -684.570100 2.0597 MDMin: 1 22:56:45 -684.891874 1.5350 MDMin: 2 22:56:45 -685.339661 0.4375 MDMin: 3 22:56:45 -685.515015 0.1533 MDMin: 4 22:56:46 -685.556971 0.1400 MDMin: 5 22:56:46 -685.573298 0.0935 MDMin: 6 22:56:46 -685.582737 0.0584 MDMin: 7 22:56:46 -685.590566 0.0547 MDMin: 8 22:56:46 -685.596301 0.0519 MDMin: 9 22:56:46 -685.600130 0.0550 MDMin: 10 22:56:46 -685.604493 0.0309 MDMin: 11 22:56:46 -685.607261 0.0324 MDMin: 12 22:56:46 -685.610293 0.0270 MDMin: 13 22:56:47 -685.612834 0.0358 MDMin: 14 22:56:47 -685.614765 0.0381 MDMin: 15 22:56:47 -685.616161 0.0224 MDMin: 16 22:56:47 -685.617468 0.0216 MDMin: 17 22:56:47 -685.619148 0.0217 MDMin: 18 22:56:47 -685.620949 0.0372 MDMin: 19 22:56:47 -685.622040 0.0461 MDMin: 20 22:56:47 -685.622373 0.0195 MDMin: 21 22:56:47 -685.623137 0.0194 MDMin: 22 22:56:48 -685.624076 0.0201 MDMin: 23 22:56:48 -685.624982 0.0254 MDMin: 24 22:56:48 -685.625493 0.0204 MDMin: 25 22:56:48 -685.625883 0.0164 MDMin: 26 22:56:48 -685.626424 0.0159 MDMin: 27 22:56:48 -685.627093 0.0160 MDMin: 28 22:56:48 -685.627747 0.0192 MDMin: 29 22:56:48 -685.628090 0.0152 MDMin: 30 22:56:49 -685.628341 0.0137 MDMin: 31 22:56:49 -685.628720 0.0130 MDMin: 32 22:56:49 -685.629201 0.0136 MDMin: 33 22:56:49 -685.629704 0.0181 MDMin: 34 22:56:49 -685.629972 0.0143 MDMin: 35 22:56:49 -685.630109 0.0171 MDMin: 36 22:56:49 -685.630359 0.0127 MDMin: 37 22:56:49 -685.630703 0.0109 MDMin: 38 22:56:49 -685.631133 0.0092 MDMin: 39 22:56:50 -685.631583 0.0105 MDMin: 40 22:56:50 -685.631874 0.0240 MDMin: 41 22:56:50 -685.631910 0.0133 MDMin: 42 22:56:50 -685.632024 0.0090 MDMin: 43 22:56:50 -685.632106 0.0075 MDMin: 44 22:56:50 -685.632233 0.0072 MDMin: 45 22:56:50 -685.632412 0.0069 MDMin: 46 22:56:50 -685.632613 0.0070 MDMin: 47 22:56:51 -685.632781 0.0118 MDMin: 48 22:56:51 -685.632827 0.0060 MDMin: 49 22:56:51 -685.632907 0.0056 MDMin: 50 22:56:51 -685.633015 0.0056 MDMin: 51 22:56:51 -685.633140 0.0055 MDMin: 52 22:56:51 -685.633262 0.0097 MDMin: 53 22:56:51 -685.633297 0.0051 MDMin: 54 22:56:51 -685.633324 0.0044 MDMin: 55 22:56:52 -685.633369 0.0042 MDMin: 56 22:56:52 -685.633431 0.0041 MDMin: 57 22:56:52 -685.633508 0.0042 MDMin: 58 22:56:52 -685.633579 0.0066 MDMin: 59 22:56:52 -685.633603 0.0041 MDMin: 60 22:56:52 -685.633616 0.0034 MDMin: 61 22:56:52 -685.633641 0.0033 MDMin: 62 22:56:53 -685.633675 0.0032 MDMin: 63 22:56:53 -685.633720 0.0034 MDMin: 64 22:56:53 -685.633759 0.0053 MDMin: 65 22:56:53 -685.633771 0.0029 MDMin: 66 22:56:53 -685.633784 0.0027 MDMin: 67 22:56:53 -685.633803 0.0026 MDMin: 68 22:56:53 -685.633825 0.0026 MDMin: 69 22:56:54 -685.633851 0.0037 MDMin: 70 22:56:54 -685.633865 0.0029 MDMin: 71 22:56:54 -685.633870 0.0021 MDMin: 72 22:56:54 -685.633882 0.0020 MDMin: 73 22:56:54 -685.633898 0.0020 MDMin: 74 22:56:54 -685.633916 0.0022 MDMin: 75 22:56:54 -685.633935 0.0030 MDMin: 76 22:56:54 -685.633942 0.0018 MDMin: 77 22:56:55 -685.633947 0.0016 MDMin: 78 22:56:55 -685.633955 0.0015 MDMin: 79 22:56:55 -685.633966 0.0015 MDMin: 80 22:56:55 -685.633979 0.0017 MDMin: 81 22:56:55 -685.633988 0.0025 MDMin: 82 22:56:55 -685.633992 0.0013 MDMin: 83 22:56:55 -685.633998 0.0012 MDMin: 84 22:56:55 -685.634005 0.0012 MDMin: 85 22:56:55 -685.634014 0.0012 MDMin: 86 22:56:56 -685.634021 0.0020 MDMin: 87 22:56:56 -685.634022 0.0011 MDMin: 88 22:56:56 -685.634026 0.0010 MDMin: 89 22:56:56 -685.634031 0.0011 MDMin: 90 22:56:56 -685.634036 0.0011 MDMin: 91 22:56:56 -685.634039 0.0010 MDMin: 92 22:56:56 -685.634042 0.0015 MDMin: 93 22:56:56 -685.634045 0.0012 MDMin: 94 22:56:56 -685.634049 0.0008 Optimization terminated successfully. Current function value: 685.630391 Iterations: 15 Function evaluations: 30 Formation Energy: 2.42890944304 Migration Energy: 0.546773613276 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:56:59 -1343.470953 2.0625 MDMin: 1 22:56:59 -1343.793490 1.5365 MDMin: 2 22:56:59 -1344.241814 0.4369 MDMin: 3 22:57:00 -1344.417050 0.1532 MDMin: 4 22:57:00 -1344.458745 0.1399 MDMin: 5 22:57:00 -1344.475226 0.0931 MDMin: 6 22:57:00 -1344.484642 0.0582 MDMin: 7 22:57:01 -1344.492335 0.0570 MDMin: 8 22:57:01 -1344.497620 0.0568 MDMin: 9 22:57:01 -1344.501364 0.0558 MDMin: 10 22:57:01 -1344.504863 0.0322 MDMin: 11 22:57:01 -1344.507298 0.0282 MDMin: 12 22:57:01 -1344.510032 0.0269 MDMin: 13 22:57:02 -1344.512449 0.0391 MDMin: 14 22:57:02 -1344.514024 0.0377 MDMin: 15 22:57:02 -1344.514777 0.0211 MDMin: 16 22:57:02 -1344.515883 0.0199 MDMin: 17 22:57:02 -1344.517369 0.0194 MDMin: 18 22:57:03 -1344.519087 0.0207 MDMin: 19 22:57:03 -1344.520505 0.0421 MDMin: 20 22:57:03 -1344.520960 0.0166 MDMin: 21 22:57:03 -1344.521596 0.0162 MDMin: 22 22:57:03 -1344.522458 0.0151 MDMin: 23 22:57:04 -1344.523442 0.0172 MDMin: 24 22:57:04 -1344.524198 0.0264 MDMin: 25 22:57:04 -1344.524487 0.0140 MDMin: 26 22:57:04 -1344.524959 0.0132 MDMin: 27 22:57:04 -1344.525628 0.0126 MDMin: 28 22:57:04 -1344.526419 0.0130 MDMin: 29 22:57:05 -1344.527145 0.0267 MDMin: 30 22:57:05 -1344.527394 0.0119 MDMin: 31 22:57:05 -1344.527659 0.0109 MDMin: 32 22:57:05 -1344.528052 0.0110 MDMin: 33 22:57:06 -1344.528538 0.0115 MDMin: 34 22:57:06 -1344.529040 0.0188 MDMin: 35 22:57:06 -1344.529308 0.0152 MDMin: 36 22:57:06 -1344.529452 0.0118 MDMin: 37 22:57:07 -1344.529700 0.0107 MDMin: 38 22:57:07 -1344.530045 0.0097 MDMin: 39 22:57:07 -1344.530477 0.0086 MDMin: 40 22:57:07 -1344.530935 0.0091 MDMin: 41 22:57:07 -1344.531233 0.0187 MDMin: 42 22:57:08 -1344.531280 0.0105 MDMin: 43 22:57:08 -1344.531417 0.0077 MDMin: 44 22:57:08 -1344.531537 0.0071 MDMin: 45 22:57:08 -1344.531701 0.0070 MDMin: 46 22:57:09 -1344.531900 0.0067 MDMin: 47 22:57:09 -1344.532098 0.0078 MDMin: 48 22:57:09 -1344.532212 0.0068 MDMin: 49 22:57:09 -1344.532289 0.0061 MDMin: 50 22:57:09 -1344.532404 0.0060 MDMin: 51 22:57:10 -1344.532553 0.0058 MDMin: 52 22:57:10 -1344.532716 0.0071 MDMin: 53 22:57:10 -1344.532828 0.0084 MDMin: 54 22:57:10 -1344.532873 0.0052 MDMin: 55 22:57:10 -1344.532955 0.0051 MDMin: 56 22:57:11 -1344.533069 0.0049 MDMin: 57 22:57:11 -1344.533216 0.0046 MDMin: 58 22:57:11 -1344.533374 0.0074 MDMin: 59 22:57:11 -1344.533498 0.0132 MDMin: 60 22:57:11 -1344.533524 0.0044 MDMin: 61 22:57:11 -1344.533583 0.0042 MDMin: 62 22:57:12 -1344.533640 0.0041 MDMin: 63 22:57:12 -1344.533692 0.0040 MDMin: 64 22:57:12 -1344.533740 0.0040 MDMin: 65 22:57:12 -1344.533785 0.0038 MDMin: 66 22:57:12 -1344.533829 0.0037 MDMin: 67 22:57:12 -1344.533872 0.0037 MDMin: 68 22:57:13 -1344.533913 0.0038 MDMin: 69 22:57:13 -1344.533950 0.0036 MDMin: 70 22:57:13 -1344.533983 0.0033 MDMin: 71 22:57:13 -1344.534018 0.0033 MDMin: 72 22:57:13 -1344.534051 0.0030 MDMin: 73 22:57:14 -1344.534080 0.0031 MDMin: 74 22:57:14 -1344.534108 0.0028 MDMin: 75 22:57:14 -1344.534134 0.0029 MDMin: 76 22:57:14 -1344.534158 0.0027 MDMin: 77 22:57:14 -1344.534184 0.0027 MDMin: 78 22:57:14 -1344.534208 0.0028 MDMin: 79 22:57:15 -1344.534227 0.0026 MDMin: 80 22:57:15 -1344.534248 0.0025 MDMin: 81 22:57:15 -1344.534269 0.0025 MDMin: 82 22:57:15 -1344.534288 0.0025 MDMin: 83 22:57:15 -1344.534307 0.0024 MDMin: 84 22:57:15 -1344.534324 0.0024 MDMin: 85 22:57:16 -1344.534340 0.0023 MDMin: 86 22:57:16 -1344.534357 0.0023 MDMin: 87 22:57:16 -1344.534374 0.0023 MDMin: 88 22:57:16 -1344.534388 0.0022 MDMin: 89 22:57:16 -1344.534401 0.0022 MDMin: 90 22:57:17 -1344.534415 0.0021 MDMin: 91 22:57:17 -1344.534429 0.0021 MDMin: 92 22:57:17 -1344.534441 0.0032 MDMin: 93 22:57:17 -1344.534454 0.0022 MDMin: 94 22:57:17 -1344.534464 0.0021 MDMin: 95 22:57:18 -1344.534475 0.0020 MDMin: 96 22:57:18 -1344.534486 0.0018 MDMin: 97 22:57:18 -1344.534497 0.0019 MDMin: 98 22:57:18 -1344.534506 0.0018 MDMin: 99 22:57:18 -1344.534515 0.0028 MDMin: 100 22:57:19 -1344.534524 0.0018 MDMin: 101 22:57:19 -1344.534532 0.0018 MDMin: 102 22:57:19 -1344.534541 0.0017 MDMin: 103 22:57:19 -1344.534549 0.0016 MDMin: 104 22:57:19 -1344.534555 0.0016 MDMin: 105 22:57:20 -1344.534563 0.0015 MDMin: 106 22:57:20 -1344.534570 0.0015 MDMin: 107 22:57:20 -1344.534577 0.0014 MDMin: 108 22:57:20 -1344.534583 0.0014 MDMin: 109 22:57:21 -1344.534589 0.0014 MDMin: 110 22:57:21 -1344.534594 0.0013 MDMin: 111 22:57:21 -1344.534601 0.0013 MDMin: 112 22:57:21 -1344.534606 0.0014 MDMin: 113 22:57:22 -1344.534611 0.0013 MDMin: 114 22:57:22 -1344.534616 0.0012 MDMin: 115 22:57:22 -1344.534621 0.0014 MDMin: 116 22:57:23 -1344.534625 0.0014 MDMin: 117 22:57:23 -1344.534630 0.0012 MDMin: 118 22:57:23 -1344.534634 0.0013 MDMin: 119 22:57:24 -1344.534638 0.0012 MDMin: 120 22:57:24 -1344.534642 0.0011 MDMin: 121 22:57:24 -1344.534646 0.0014 MDMin: 122 22:57:25 -1344.534650 0.0013 MDMin: 123 22:57:25 -1344.534654 0.0010 MDMin: 124 22:57:25 -1344.534656 0.0013 MDMin: 125 22:57:26 -1344.534660 0.0013 MDMin: 126 22:57:26 -1344.534663 0.0010 Optimization terminated successfully. Current function value: 1344.530958 Iterations: 15 Function evaluations: 30 Formation Energy: 2.42761951186 Migration Energy: 0.548996155418 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:57:31 -2326.422259 2.0631 MDMin: 1 22:57:32 -2326.744988 1.5367 MDMin: 2 22:57:32 -2327.193421 0.4365 MDMin: 3 22:57:33 -2327.368616 0.1532 MDMin: 4 22:57:33 -2327.410260 0.1398 MDMin: 5 22:57:34 -2327.426726 0.0933 MDMin: 6 22:57:34 -2327.436140 0.0582 MDMin: 7 22:57:35 -2327.443824 0.0570 MDMin: 8 22:57:35 -2327.449070 0.0567 MDMin: 9 22:57:36 -2327.452777 0.0553 MDMin: 10 22:57:36 -2327.456243 0.0321 MDMin: 11 22:57:36 -2327.458639 0.0282 MDMin: 12 22:57:37 -2327.461310 0.0267 MDMin: 13 22:57:37 -2327.463576 0.0378 MDMin: 14 22:57:37 -2327.465101 0.0377 MDMin: 15 22:57:38 -2327.465869 0.0209 MDMin: 16 22:57:38 -2327.466912 0.0200 MDMin: 17 22:57:38 -2327.468276 0.0193 MDMin: 18 22:57:39 -2327.469844 0.0201 MDMin: 19 22:57:39 -2327.471083 0.0345 MDMin: 20 22:57:40 -2327.471529 0.0166 MDMin: 21 22:57:40 -2327.472107 0.0161 MDMin: 22 22:57:41 -2327.472884 0.0151 MDMin: 23 22:57:41 -2327.473733 0.0163 MDMin: 24 22:57:41 -2327.474342 0.0193 MDMin: 25 22:57:42 -2327.474583 0.0131 MDMin: 26 22:57:42 -2327.475011 0.0125 MDMin: 27 22:57:43 -2327.475600 0.0118 MDMin: 28 22:57:43 -2327.476319 0.0116 MDMin: 29 22:57:44 -2327.476930 0.0208 MDMin: 30 22:57:44 -2327.477127 0.0104 MDMin: 31 22:57:44 -2327.477411 0.0099 MDMin: 32 22:57:45 -2327.477819 0.0097 MDMin: 33 22:57:45 -2327.478308 0.0097 MDMin: 34 22:57:45 -2327.478770 0.0141 MDMin: 35 22:57:46 -2327.478960 0.0156 MDMin: 36 22:57:46 -2327.479135 0.0125 MDMin: 37 22:57:47 -2327.479397 0.0102 MDMin: 38 22:57:47 -2327.479740 0.0093 MDMin: 39 22:57:47 -2327.480105 0.0102 MDMin: 40 22:57:48 -2327.480348 0.0098 MDMin: 41 22:57:48 -2327.480451 0.0076 MDMin: 42 22:57:49 -2327.480639 0.0074 MDMin: 43 22:57:49 -2327.480898 0.0070 MDMin: 44 22:57:49 -2327.481222 0.0066 MDMin: 45 22:57:50 -2327.481572 0.0084 MDMin: 46 22:57:50 -2327.481742 0.0101 MDMin: 47 22:57:51 -2327.481775 0.0067 MDMin: 48 22:57:51 -2327.481881 0.0061 MDMin: 49 22:57:52 -2327.482000 0.0059 MDMin: 50 22:57:52 -2327.482147 0.0058 MDMin: 51 22:57:52 -2327.482313 0.0058 MDMin: 52 22:57:53 -2327.482442 0.0057 MDMin: 53 22:57:53 -2327.482524 0.0053 MDMin: 54 22:57:54 -2327.482624 0.0053 MDMin: 55 22:57:54 -2327.482751 0.0050 MDMin: 56 22:57:54 -2327.482889 0.0051 MDMin: 57 22:57:55 -2327.482997 0.0059 MDMin: 58 22:57:55 -2327.483062 0.0049 MDMin: 59 22:57:55 -2327.483143 0.0046 MDMin: 60 22:57:56 -2327.483252 0.0047 MDMin: 61 22:57:56 -2327.483370 0.0053 MDMin: 62 22:57:56 -2327.483459 0.0056 MDMin: 63 22:57:57 -2327.483509 0.0043 MDMin: 64 22:57:57 -2327.483577 0.0043 MDMin: 65 22:57:57 -2327.483668 0.0042 MDMin: 66 22:57:58 -2327.483774 0.0042 MDMin: 67 22:57:58 -2327.483852 0.0053 MDMin: 68 22:57:58 -2327.483889 0.0039 MDMin: 69 22:57:59 -2327.483944 0.0037 MDMin: 70 22:57:59 -2327.484022 0.0037 MDMin: 71 22:57:59 -2327.484117 0.0038 MDMin: 72 22:58:00 -2327.484197 0.0048 MDMin: 73 22:58:00 -2327.484227 0.0034 MDMin: 74 22:58:01 -2327.484268 0.0033 MDMin: 75 22:58:01 -2327.484330 0.0032 MDMin: 76 22:58:01 -2327.484402 0.0032 MDMin: 77 22:58:02 -2327.484468 0.0039 MDMin: 78 22:58:02 -2327.484496 0.0030 MDMin: 79 22:58:02 -2327.484527 0.0029 MDMin: 80 22:58:03 -2327.484570 0.0029 MDMin: 81 22:58:03 -2327.484624 0.0029 MDMin: 82 22:58:03 -2327.484677 0.0032 MDMin: 83 22:58:04 -2327.484705 0.0028 MDMin: 84 22:58:04 -2327.484726 0.0026 MDMin: 85 22:58:05 -2327.484759 0.0026 MDMin: 86 22:58:05 -2327.484800 0.0026 MDMin: 87 22:58:06 -2327.484847 0.0027 MDMin: 88 22:58:06 -2327.484880 0.0030 MDMin: 89 22:58:07 -2327.484894 0.0023 MDMin: 90 22:58:07 -2327.484918 0.0023 MDMin: 91 22:58:08 -2327.484953 0.0022 MDMin: 92 22:58:08 -2327.484998 0.0022 MDMin: 93 22:58:09 -2327.485047 0.0023 MDMin: 94 22:58:09 -2327.485089 0.0036 MDMin: 95 22:58:09 -2327.485103 0.0020 MDMin: 96 22:58:10 -2327.485122 0.0019 MDMin: 97 22:58:10 -2327.485148 0.0020 MDMin: 98 22:58:11 -2327.485179 0.0029 MDMin: 99 22:58:11 -2327.485210 0.0040 MDMin: 100 22:58:11 -2327.485229 0.0026 MDMin: 101 22:58:12 -2327.485235 0.0018 MDMin: 102 22:58:12 -2327.485248 0.0018 MDMin: 103 22:58:13 -2327.485264 0.0017 MDMin: 104 22:58:13 -2327.485282 0.0019 MDMin: 105 22:58:14 -2327.485297 0.0019 MDMin: 106 22:58:14 -2327.485306 0.0017 MDMin: 107 22:58:14 -2327.485316 0.0016 MDMin: 108 22:58:15 -2327.485330 0.0016 MDMin: 109 22:58:15 -2327.485346 0.0016 MDMin: 110 22:58:16 -2327.485357 0.0017 MDMin: 111 22:58:16 -2327.485364 0.0015 MDMin: 112 22:58:17 -2327.485373 0.0015 MDMin: 113 22:58:17 -2327.485384 0.0016 MDMin: 114 22:58:17 -2327.485398 0.0015 MDMin: 115 22:58:18 -2327.485409 0.0015 MDMin: 116 22:58:18 -2327.485415 0.0014 MDMin: 117 22:58:19 -2327.485422 0.0014 MDMin: 118 22:58:19 -2327.485432 0.0016 MDMin: 119 22:58:20 -2327.485444 0.0013 MDMin: 120 22:58:20 -2327.485453 0.0014 MDMin: 121 22:58:21 -2327.485459 0.0013 MDMin: 122 22:58:21 -2327.485465 0.0014 MDMin: 123 22:58:21 -2327.485472 0.0015 MDMin: 124 22:58:22 -2327.485482 0.0028 MDMin: 125 22:58:22 -2327.485490 0.0015 MDMin: 126 22:58:23 -2327.485496 0.0012 MDMin: 127 22:58:23 -2327.485500 0.0013 MDMin: 128 22:58:24 -2327.485506 0.0014 MDMin: 129 22:58:24 -2327.485514 0.0018 MDMin: 130 22:58:24 -2327.485521 0.0032 MDMin: 131 22:58:25 -2327.485527 0.0014 MDMin: 132 22:58:25 -2327.485531 0.0012 MDMin: 133 22:58:26 -2327.485535 0.0014 MDMin: 134 22:58:26 -2327.485541 0.0015 MDMin: 135 22:58:26 -2327.485547 0.0018 MDMin: 136 22:58:27 -2327.485551 0.0013 MDMin: 137 22:58:27 -2327.485555 0.0010 Optimization terminated successfully. Current function value: 2327.481833 Iterations: 15 Function evaluations: 30 Formation Energy: 2.42724315628 Migration Energy: 0.549913318172 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5467736132756045, 2.4289094430373552] [5, 0.5489961554183083, 2.4276195118638952] [6, 0.5499133181724574, 2.427243156282657] [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: [0.5467736132756045, 0.5489961554183083] Fitting Results: (array([ 0.551328 , -0.29148094]), 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: [0.5489961554183083, 0.5499133181724574] Fitting Results: (array([ 0.55117316, -0.27212521]), 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: [0.5467736132756045, 0.5489961554183083, 0.5499133181724574] Fitting Results: (array([ 0.5512599 , -0.28655882]), array([1.29954396e-09]), 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: [2.4289094430373552, 2.4276195118638952] Fitting Results: (array([2.42626614, 0.1691713 ]), 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: [2.4276195118638952, 2.427243156282657] Fitting Results: (array([2.42672618, 0.11166594]), 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: [2.4289094430373552, 2.4276195118638952, 2.427243156282657] Fitting Results: (array([2.42646847, 0.15454781]), array([1.147067e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5511731571204644, 9.211931348265255e-05] Vacancy Formation Energy: [2.4267261843304064, 0.0002586424143413067] FIRE Uncertainty: 2.19308744818e-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" 0.5511731571204644 "source-unit" "eV" "source-std-uncert-value" 9.211931348265255e-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" 4.06121344119 "source-unit" "angstrom" } "host-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "host-c" { "source-value" 4.06121344119 "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" 2.4267261843304064 "source-unit" "eV" "source-std-uncert-value" 0.0002586424143413067 } "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" 4.06121344119 "source-unit" "angstrom" } "host-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "host-c" { "source-value" 4.06121344119 "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" -10.801663913343877 "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" 4.06121344119 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.06121344119 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.06121344119 "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" ] } } ]