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: Ni Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_004 fcc [3.56183634698391] 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 16:15:53 -998.505361 3.5829 MDMin: 1 16:15:54 -999.331477 1.7930 MDMin: 2 16:15:54 -999.781111 0.7210 MDMin: 3 16:15:54 -999.871970 0.3097 MDMin: 4 16:15:54 -999.936104 0.4063 MDMin: 5 16:15:55 -999.965279 0.1342 MDMin: 6 16:15:55 -999.983682 0.1424 MDMin: 7 16:15:55 -999.994982 0.1587 MDMin: 8 16:15:56 -1000.003942 0.1079 MDMin: 9 16:15:56 -1000.009643 0.0701 MDMin: 10 16:15:57 -1000.015741 0.0836 MDMin: 11 16:15:57 -1000.021290 0.0756 MDMin: 12 16:15:57 -1000.022903 0.0949 MDMin: 13 16:15:58 -1000.027963 0.0593 MDMin: 14 16:15:58 -1000.030895 0.0446 MDMin: 15 16:15:59 -1000.033144 0.0660 MDMin: 16 16:15:59 -1000.035357 0.0542 MDMin: 17 16:16:00 -1000.036671 0.0347 MDMin: 18 16:16:00 -1000.038284 0.0412 MDMin: 19 16:16:01 -1000.040012 0.0721 MDMin: 20 16:16:02 -1000.040854 0.0517 MDMin: 21 16:16:02 -1000.041359 0.0304 MDMin: 22 16:16:03 -1000.042445 0.0283 MDMin: 23 16:16:03 -1000.043875 0.0408 MDMin: 24 16:16:04 -1000.044609 0.0791 MDMin: 25 16:16:05 -1000.044879 0.0232 MDMin: 26 16:16:06 -1000.045702 0.0214 MDMin: 27 16:16:06 -1000.046802 0.0322 MDMin: 28 16:16:07 -1000.047400 0.0684 MDMin: 29 16:16:07 -1000.047567 0.0181 MDMin: 30 16:16:07 -1000.048121 0.0168 MDMin: 31 16:16:08 -1000.048725 0.0370 MDMin: 32 16:16:09 -1000.048947 0.0270 MDMin: 33 16:16:09 -1000.049059 0.0146 MDMin: 34 16:16:10 -1000.049394 0.0137 MDMin: 35 16:16:11 -1000.049860 0.0190 MDMin: 36 16:16:11 -1000.050159 0.0402 MDMin: 37 16:16:12 -1000.050236 0.0183 MDMin: 38 16:16:12 -1000.050433 0.0124 MDMin: 39 16:16:13 -1000.050701 0.0256 MDMin: 40 16:16:13 -1000.050864 0.0344 MDMin: 41 16:16:14 -1000.050914 0.0231 MDMin: 42 16:16:14 -1000.051059 0.0101 MDMin: 43 16:16:15 -1000.051250 0.0143 MDMin: 44 16:16:15 -1000.051358 0.0263 MDMin: 45 16:16:16 -1000.051387 0.0166 MDMin: 46 16:16:17 -1000.051484 0.0105 MDMin: 47 16:16:17 -1000.051574 0.0195 MDMin: 48 16:16:18 -1000.051609 0.0151 MDMin: 49 16:16:18 -1000.051642 0.0189 MDMin: 50 16:16:19 -1000.051699 0.0204 MDMin: 51 16:16:20 -1000.051764 0.0201 MDMin: 52 16:16:20 -1000.051796 0.0115 MDMin: 53 16:16:21 -1000.051813 0.0089 MDMin: 54 16:16:21 -1000.051854 0.0062 MDMin: 55 16:16:22 -1000.051915 0.0143 MDMin: 56 16:16:23 -1000.051968 0.0124 MDMin: 57 16:16:23 -1000.051982 0.0085 MDMin: 58 16:16:24 -1000.051992 0.0078 MDMin: 59 16:16:25 -1000.052017 0.0056 MDMin: 60 16:16:25 -1000.052054 0.0042 MDMin: 61 16:16:26 -1000.052096 0.0078 MDMin: 62 16:16:26 -1000.052111 0.0112 MDMin: 63 16:16:27 -1000.052115 0.0032 MDMin: 64 16:16:27 -1000.052131 0.0055 MDMin: 65 16:16:28 -1000.052141 0.0056 MDMin: 66 16:16:29 -1000.052145 0.0024 MDMin: 67 16:16:29 -1000.052156 0.0023 MDMin: 68 16:16:30 -1000.052171 0.0024 MDMin: 69 16:16:30 -1000.052184 0.0052 MDMin: 70 16:16:31 -1000.052187 0.0020 MDMin: 71 16:16:32 -1000.052193 0.0016 MDMin: 72 16:16:32 -1000.052203 0.0021 MDMin: 73 16:16:33 -1000.052210 0.0040 MDMin: 74 16:16:33 -1000.052213 0.0016 MDMin: 75 16:16:34 -1000.052218 0.0014 MDMin: 76 16:16:35 -1000.052226 0.0017 MDMin: 77 16:16:35 -1000.052232 0.0035 MDMin: 78 16:16:36 -1000.052234 0.0013 MDMin: 79 16:16:37 -1000.052238 0.0011 MDMin: 80 16:16:38 -1000.052244 0.0013 MDMin: 81 16:16:39 -1000.052249 0.0024 MDMin: 82 16:16:39 -1000.052251 0.0011 MDMin: 83 16:16:40 -1000.052254 0.0010 Optimization terminated successfully. Current function value: 1000.046256 Iterations: 15 Function evaluations: 30 Formation Energy: 3.6560208428338683 Migration Energy: 0.965808373137861 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:16:43 -1959.833961 3.5866 MDMin: 1 16:16:44 -1960.661456 1.7933 MDMin: 2 16:16:46 -1961.111022 0.7228 MDMin: 3 16:16:47 -1961.202021 0.3103 MDMin: 4 16:16:48 -1961.265880 0.4072 MDMin: 5 16:16:50 -1961.295092 0.1322 MDMin: 6 16:16:50 -1961.313341 0.1401 MDMin: 7 16:16:52 -1961.323666 0.1598 MDMin: 8 16:16:53 -1961.332630 0.0959 MDMin: 9 16:16:55 -1961.337519 0.0717 MDMin: 10 16:16:56 -1961.342949 0.0875 MDMin: 11 16:16:57 -1961.347459 0.0786 MDMin: 12 16:16:59 -1961.349725 0.1013 MDMin: 13 16:17:01 -1961.353241 0.0536 MDMin: 14 16:17:02 -1961.355835 0.0442 MDMin: 15 16:17:03 -1961.358311 0.0595 MDMin: 16 16:17:04 -1961.360117 0.0656 MDMin: 17 16:17:06 -1961.361186 0.0320 MDMin: 18 16:17:07 -1961.362744 0.0345 MDMin: 19 16:17:08 -1961.364741 0.0536 MDMin: 20 16:17:10 -1961.365852 0.0833 MDMin: 21 16:17:11 -1961.366300 0.0269 MDMin: 22 16:17:13 -1961.367477 0.0241 MDMin: 23 16:17:14 -1961.369183 0.0255 MDMin: 24 16:17:15 -1961.370679 0.0964 MDMin: 25 16:17:16 -1961.371096 0.0224 MDMin: 26 16:17:18 -1961.371512 0.0206 MDMin: 27 16:17:19 -1961.372284 0.0203 MDMin: 28 16:17:20 -1961.373170 0.0426 MDMin: 29 16:17:21 -1961.373582 0.0384 MDMin: 30 16:17:22 -1961.373792 0.0176 MDMin: 31 16:17:24 -1961.374352 0.0167 MDMin: 32 16:17:25 -1961.375187 0.0155 MDMin: 33 16:17:26 -1961.376055 0.0410 MDMin: 34 16:17:28 -1961.376294 0.0255 MDMin: 35 16:17:30 -1961.376410 0.0137 MDMin: 36 16:17:31 -1961.376776 0.0136 MDMin: 37 16:17:33 -1961.377241 0.0204 MDMin: 38 16:17:36 -1961.377501 0.0272 MDMin: 39 16:17:38 -1961.377600 0.0224 MDMin: 40 16:17:40 -1961.377876 0.0124 MDMin: 41 16:17:41 -1961.378263 0.0157 MDMin: 42 16:17:43 -1961.378554 0.0304 MDMin: 43 16:17:44 -1961.378631 0.0094 MDMin: 44 16:17:46 -1961.378822 0.0104 MDMin: 45 16:17:47 -1961.379098 0.0102 MDMin: 46 16:17:48 -1961.379329 0.0290 MDMin: 47 16:17:50 -1961.379387 0.0092 MDMin: 48 16:17:50 -1961.379480 0.0079 MDMin: 49 16:17:51 -1961.379630 0.0094 MDMin: 50 16:17:53 -1961.379769 0.0206 MDMin: 51 16:17:54 -1961.379822 0.0081 MDMin: 52 16:17:55 -1961.379876 0.0070 MDMin: 53 16:17:56 -1961.379973 0.0071 MDMin: 54 16:17:58 -1961.380088 0.0149 MDMin: 55 16:18:00 -1961.380146 0.0131 MDMin: 56 16:18:02 -1961.380175 0.0061 MDMin: 57 16:18:02 -1961.380249 0.0058 MDMin: 58 16:18:03 -1961.380361 0.0149 MDMin: 59 16:18:04 -1961.380486 0.0226 MDMin: 60 16:18:06 -1961.380540 0.0196 MDMin: 61 16:18:07 -1961.380555 0.0119 MDMin: 62 16:18:09 -1961.380609 0.0082 MDMin: 63 16:18:10 -1961.380649 0.0112 MDMin: 64 16:18:12 -1961.380667 0.0047 MDMin: 65 16:18:13 -1961.380700 0.0045 MDMin: 66 16:18:15 -1961.380746 0.0068 MDMin: 67 16:18:15 -1961.380779 0.0107 MDMin: 68 16:18:17 -1961.380792 0.0040 MDMin: 69 16:18:18 -1961.380818 0.0132 MDMin: 70 16:18:19 -1961.380855 0.0095 MDMin: 71 16:18:20 -1961.380884 0.0104 MDMin: 72 16:18:22 -1961.380895 0.0039 MDMin: 73 16:18:23 -1961.380911 0.0130 MDMin: 74 16:18:25 -1961.380933 0.0087 MDMin: 75 16:18:27 -1961.380954 0.0101 MDMin: 76 16:18:29 -1961.380963 0.0044 MDMin: 77 16:18:30 -1961.380974 0.0039 MDMin: 78 16:18:31 -1961.380991 0.0045 MDMin: 79 16:18:32 -1961.381007 0.0071 MDMin: 80 16:18:33 -1961.381015 0.0036 MDMin: 81 16:18:35 -1961.381023 0.0028 MDMin: 82 16:18:36 -1961.381036 0.0032 MDMin: 83 16:18:37 -1961.381050 0.0057 MDMin: 84 16:18:38 -1961.381057 0.0032 MDMin: 85 16:18:39 -1961.381063 0.0022 MDMin: 86 16:18:39 -1961.381074 0.0024 MDMin: 87 16:18:39 -1961.381086 0.0047 MDMin: 88 16:18:40 -1961.381093 0.0038 MDMin: 89 16:18:41 -1961.381097 0.0019 MDMin: 90 16:18:42 -1961.381106 0.0019 MDMin: 91 16:18:44 -1961.381118 0.0033 MDMin: 92 16:18:45 -1961.381127 0.0055 MDMin: 93 16:18:46 -1961.381130 0.0016 MDMin: 94 16:18:47 -1961.381137 0.0015 MDMin: 95 16:18:48 -1961.381149 0.0014 MDMin: 96 16:18:50 -1961.381165 0.0014 MDMin: 97 16:18:50 -1961.381178 0.0062 MDMin: 98 16:18:52 -1961.381180 0.0012 MDMin: 99 16:18:53 -1961.381185 0.0012 MDMin: 100 16:18:53 -1961.381191 0.0016 MDMin: 101 16:18:54 -1961.381197 0.0037 MDMin: 102 16:18:56 -1961.381199 0.0010 MDMin: 103 16:18:57 -1961.381202 0.0011 MDMin: 104 16:18:59 -1961.381207 0.0013 MDMin: 105 16:19:00 -1961.381212 0.0028 MDMin: 106 16:19:01 -1961.381214 0.0011 MDMin: 107 16:19:01 -1961.381216 0.0010 Optimization terminated successfully. Current function value: 1961.375153 Iterations: 15 Function evaluations: 30 Formation Energy: 3.6546860738196756 Migration Energy: 0.9677085485909629 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:19:07 -3393.947755 3.5885 MDMin: 1 16:19:08 -3394.775911 1.7936 MDMin: 2 16:19:08 -3395.225604 0.7232 MDMin: 3 16:19:09 -3395.316651 0.3105 MDMin: 4 16:19:11 -3395.380524 0.4074 MDMin: 5 16:19:12 -3395.409690 0.1321 MDMin: 6 16:19:14 -3395.427928 0.1399 MDMin: 7 16:19:16 -3395.438262 0.1596 MDMin: 8 16:19:17 -3395.447273 0.0959 MDMin: 9 16:19:18 -3395.452088 0.0716 MDMin: 10 16:19:20 -3395.457418 0.0880 MDMin: 11 16:19:21 -3395.461806 0.0799 MDMin: 12 16:19:22 -3395.463926 0.1007 MDMin: 13 16:19:23 -3395.467207 0.0536 MDMin: 14 16:19:24 -3395.469604 0.0425 MDMin: 15 16:19:25 -3395.471658 0.0609 MDMin: 16 16:19:27 -3395.473397 0.0521 MDMin: 17 16:19:27 -3395.474489 0.0324 MDMin: 18 16:19:29 -3395.475872 0.0576 MDMin: 19 16:19:29 -3395.477530 0.0535 MDMin: 20 16:19:30 -3395.478407 0.0518 MDMin: 21 16:19:31 -3395.478833 0.0250 MDMin: 22 16:19:32 -3395.479865 0.0226 MDMin: 23 16:19:34 -3395.481360 0.0259 MDMin: 24 16:19:36 -3395.482497 0.0874 MDMin: 25 16:19:37 -3395.482809 0.0195 MDMin: 26 16:19:39 -3395.483376 0.0192 MDMin: 27 16:19:40 -3395.484227 0.0254 MDMin: 28 16:19:41 -3395.484870 0.0504 MDMin: 29 16:19:43 -3395.485129 0.0168 MDMin: 30 16:19:44 -3395.485561 0.0167 MDMin: 31 16:19:45 -3395.486208 0.0232 MDMin: 32 16:19:47 -3395.486709 0.0370 MDMin: 33 16:19:49 -3395.486926 0.0147 MDMin: 34 16:19:51 -3395.487267 0.0149 MDMin: 35 16:19:52 -3395.487774 0.0210 MDMin: 36 16:19:54 -3395.488174 0.0317 MDMin: 37 16:19:55 -3395.488356 0.0130 MDMin: 38 16:19:56 -3395.488630 0.0133 MDMin: 39 16:19:58 -3395.489032 0.0186 MDMin: 40 16:19:59 -3395.489355 0.0265 MDMin: 41 16:20:00 -3395.489509 0.0116 MDMin: 42 16:20:01 -3395.489732 0.0291 MDMin: 43 16:20:01 -3395.490055 0.0309 MDMin: 44 16:20:02 -3395.490318 0.0215 MDMin: 45 16:20:04 -3395.490450 0.0123 MDMin: 46 16:20:05 -3395.490631 0.0111 MDMin: 47 16:20:07 -3395.490892 0.0203 MDMin: 48 16:20:07 -3395.491108 0.0181 MDMin: 49 16:20:08 -3395.491222 0.0118 MDMin: 50 16:20:09 -3395.491369 0.0116 MDMin: 51 16:20:09 -3395.491581 0.0124 MDMin: 52 16:20:11 -3395.491760 0.0148 MDMin: 53 16:20:11 -3395.491858 0.0092 MDMin: 54 16:20:12 -3395.491980 0.0095 MDMin: 55 16:20:13 -3395.492153 0.0107 MDMin: 56 16:20:14 -3395.492304 0.0125 MDMin: 57 16:20:15 -3395.492388 0.0080 MDMin: 58 16:20:16 -3395.492488 0.0083 MDMin: 59 16:20:17 -3395.492631 0.0093 MDMin: 60 16:20:18 -3395.492758 0.0107 MDMin: 61 16:20:19 -3395.492831 0.0072 MDMin: 62 16:20:20 -3395.492914 0.0075 MDMin: 63 16:20:21 -3395.493031 0.0080 MDMin: 64 16:20:22 -3395.493140 0.0092 MDMin: 65 16:20:24 -3395.493204 0.0067 MDMin: 66 16:20:25 -3395.493271 0.0068 MDMin: 67 16:20:26 -3395.493368 0.0069 MDMin: 68 16:20:28 -3395.493462 0.0080 MDMin: 69 16:20:29 -3395.493518 0.0063 MDMin: 70 16:20:30 -3395.493572 0.0062 MDMin: 71 16:20:31 -3395.493652 0.0058 MDMin: 72 16:20:32 -3395.493735 0.0073 MDMin: 73 16:20:33 -3395.493785 0.0061 MDMin: 74 16:20:34 -3395.493828 0.0056 MDMin: 75 16:20:35 -3395.493895 0.0138 MDMin: 76 16:20:37 -3395.493969 0.0083 MDMin: 77 16:20:38 -3395.494015 0.0063 MDMin: 78 16:20:40 -3395.494048 0.0051 MDMin: 79 16:20:41 -3395.494104 0.0047 MDMin: 80 16:20:42 -3395.494174 0.0138 MDMin: 81 16:20:44 -3395.494218 0.0164 MDMin: 82 16:20:45 -3395.494242 0.0118 MDMin: 83 16:20:45 -3395.494290 0.0150 MDMin: 84 16:20:46 -3395.494356 0.0150 MDMin: 85 16:20:47 -3395.494402 0.0088 MDMin: 86 16:20:48 -3395.494420 0.0059 MDMin: 87 16:20:49 -3395.494460 0.0046 MDMin: 88 16:20:50 -3395.494520 0.0046 MDMin: 89 16:20:53 -3395.494569 0.0082 MDMin: 90 16:20:54 -3395.494584 0.0042 MDMin: 91 16:20:56 -3395.494611 0.0039 MDMin: 92 16:20:57 -3395.494653 0.0040 MDMin: 93 16:20:58 -3395.494691 0.0060 MDMin: 94 16:20:59 -3395.494706 0.0037 MDMin: 95 16:20:59 -3395.494723 0.0034 MDMin: 96 16:21:00 -3395.494753 0.0035 MDMin: 97 16:21:01 -3395.494785 0.0047 MDMin: 98 16:21:02 -3395.494801 0.0034 MDMin: 99 16:21:03 -3395.494812 0.0031 MDMin: 100 16:21:04 -3395.494836 0.0125 MDMin: 101 16:21:06 -3395.494867 0.0082 MDMin: 102 16:21:07 -3395.494888 0.0066 MDMin: 103 16:21:08 -3395.494896 0.0027 MDMin: 104 16:21:10 -3395.494914 0.0027 MDMin: 105 16:21:11 -3395.494941 0.0035 MDMin: 106 16:21:12 -3395.494962 0.0072 MDMin: 107 16:21:13 -3395.494969 0.0024 MDMin: 108 16:21:14 -3395.494982 0.0123 MDMin: 109 16:21:15 -3395.495001 0.0071 MDMin: 110 16:21:16 -3395.495018 0.0053 MDMin: 111 16:21:17 -3395.495025 0.0024 MDMin: 112 16:21:18 -3395.495034 0.0023 MDMin: 113 16:21:19 -3395.495047 0.0021 MDMin: 114 16:21:19 -3395.495062 0.0033 MDMin: 115 16:21:21 -3395.495069 0.0022 MDMin: 116 16:21:21 -3395.495075 0.0021 MDMin: 117 16:21:22 -3395.495086 0.0019 MDMin: 118 16:21:23 -3395.495100 0.0027 MDMin: 119 16:21:24 -3395.495108 0.0028 MDMin: 120 16:21:25 -3395.495112 0.0019 MDMin: 121 16:21:26 -3395.495122 0.0018 MDMin: 122 16:21:27 -3395.495137 0.0061 MDMin: 123 16:21:28 -3395.495149 0.0045 MDMin: 124 16:21:29 -3395.495153 0.0017 MDMin: 125 16:21:30 -3395.495159 0.0015 MDMin: 126 16:21:32 -3395.495168 0.0016 MDMin: 127 16:21:34 -3395.495176 0.0024 MDMin: 128 16:21:35 -3395.495180 0.0015 MDMin: 129 16:21:35 -3395.495184 0.0014 MDMin: 130 16:21:36 -3395.495191 0.0014 MDMin: 131 16:21:37 -3395.495199 0.0019 MDMin: 132 16:21:38 -3395.495204 0.0017 MDMin: 133 16:21:39 -3395.495206 0.0013 MDMin: 134 16:21:40 -3395.495212 0.0013 MDMin: 135 16:21:40 -3395.495221 0.0012 MDMin: 136 16:21:41 -3395.495229 0.0027 MDMin: 137 16:21:42 -3395.495232 0.0011 MDMin: 138 16:21:43 -3395.495235 0.0011 MDMin: 139 16:21:44 -3395.495240 0.0011 MDMin: 140 16:21:45 -3395.495247 0.0018 MDMin: 141 16:21:47 -3395.495250 0.0013 MDMin: 142 16:21:47 -3395.495251 0.0010 MDMin: 143 16:21:48 -3395.495256 0.0010 MDMin: 144 16:21:49 -3395.495263 0.0010 Optimization terminated successfully. Current function value: 3395.489152 Iterations: 15 Function evaluations: 30 Formation Energy: 3.654323526925509 Migration Energy: 0.9685160632948282 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.965808373137861, 3.6560208428338683] [5, 0.9677085485909629, 3.6546860738196756] [6, 0.9685160632948282, 3.654323526925509] [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: [0.965808373137861, 0.9677085485909629] Fitting Results: (array([ 0.96970218, -0.24920334]), 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: [0.9677085485909629, 0.9685160632948282] Fitting Results: (array([ 0.96962529, -0.23959227]), 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: [0.965808373137861, 0.9677085485909629, 0.9685160632948282] Fitting Results: (array([ 0.96966836, -0.24675926]), array([3.20416604e-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: [3.6560208428338683, 3.6546860738196756] Fitting Results: (array([3.65328566, 0.17505167]), 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: [3.6546860738196756, 3.654323526925509] Fitting Results: (array([3.65382552, 0.10756886]), 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: [3.6560208428338683, 3.6546860738196756, 3.654323526925509] Fitting Results: (array([3.6535231 , 0.15789093]), array([1.57964144e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9696252867891488, 4.307209453091598e-05] Vacancy Formation Energy: [3.653825522950006, 0.00030242503839339463] 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" 0.9696252867891488 "source-unit" "eV" "source-std-uncert-value" 4.307209453091598e-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" 3.56183634698391 "source-unit" "angstrom" } "host-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-c" { "source-value" 3.56183634698391 "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" [ "Ni" ] } } { "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" 3.653825522950006 "source-unit" "eV" "source-std-uncert-value" 0.00030242503839339463 } "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" 3.56183634698391 "source-unit" "angstrom" } "host-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "host-c" { "source-value" 3.56183634698391 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.759499380002023 "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" 3.56183634698391 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.56183634698391 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.56183634698391 "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" [ "Ni" ] } } ]