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 EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_004 fcc [4.08600008488] 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 18:37:18 -753.877271 1.9037 MDMin: 1 18:37:18 -754.138562 1.4464 MDMin: 2 18:37:18 -754.494498 0.4018 MDMin: 3 18:37:18 -754.612184 0.1850 MDMin: 4 18:37:19 -754.638805 0.1975 MDMin: 5 18:37:19 -754.649083 0.0741 MDMin: 6 18:37:19 -754.659536 0.0749 MDMin: 7 18:37:19 -754.668975 0.0758 MDMin: 8 18:37:19 -754.675458 0.1837 MDMin: 9 18:37:19 -754.677478 0.1096 MDMin: 10 18:37:20 -754.679201 0.0608 MDMin: 11 18:37:20 -754.681223 0.0604 MDMin: 12 18:37:20 -754.683243 0.0862 MDMin: 13 18:37:20 -754.684736 0.0946 MDMin: 14 18:37:20 -754.685641 0.0474 MDMin: 15 18:37:20 -754.686678 0.0345 MDMin: 16 18:37:20 -754.687953 0.0469 MDMin: 17 18:37:21 -754.689295 0.0717 MDMin: 18 18:37:21 -754.690213 0.0744 MDMin: 19 18:37:21 -754.690795 0.0255 MDMin: 20 18:37:21 -754.691498 0.0215 MDMin: 21 18:37:21 -754.692345 0.0264 MDMin: 22 18:37:21 -754.693281 0.0514 MDMin: 23 18:37:22 -754.693920 0.0654 MDMin: 24 18:37:22 -754.694238 0.0143 MDMin: 25 18:37:22 -754.694656 0.0125 MDMin: 26 18:37:22 -754.695172 0.0148 MDMin: 27 18:37:22 -754.695785 0.0283 MDMin: 28 18:37:22 -754.696275 0.0633 MDMin: 29 18:37:22 -754.696486 0.0190 MDMin: 30 18:37:23 -754.696682 0.0093 MDMin: 31 18:37:23 -754.696925 0.0090 MDMin: 32 18:37:23 -754.697225 0.0136 MDMin: 33 18:37:23 -754.697526 0.0277 MDMin: 34 18:37:23 -754.697699 0.0353 MDMin: 35 18:37:23 -754.697761 0.0070 MDMin: 36 18:37:24 -754.697871 0.0066 MDMin: 37 18:37:24 -754.698016 0.0085 MDMin: 38 18:37:24 -754.698174 0.0182 MDMin: 39 18:37:24 -754.698292 0.0309 MDMin: 40 18:37:25 -754.698337 0.0052 MDMin: 41 18:37:25 -754.698402 0.0053 MDMin: 42 18:37:25 -754.698489 0.0051 MDMin: 43 18:37:25 -754.698588 0.0108 MDMin: 44 18:37:25 -754.698661 0.0234 MDMin: 45 18:37:25 -754.698687 0.0044 MDMin: 46 18:37:26 -754.698728 0.0044 MDMin: 47 18:37:26 -754.698774 0.0065 MDMin: 48 18:37:26 -754.698826 0.0115 MDMin: 49 18:37:26 -754.698853 0.0095 MDMin: 50 18:37:26 -754.698873 0.0034 MDMin: 51 18:37:26 -754.698898 0.0040 MDMin: 52 18:37:27 -754.698930 0.0037 MDMin: 53 18:37:27 -754.698969 0.0048 MDMin: 54 18:37:27 -754.698995 0.0082 MDMin: 55 18:37:27 -754.699013 0.0032 MDMin: 56 18:37:27 -754.699029 0.0030 MDMin: 57 18:37:27 -754.699046 0.0041 MDMin: 58 18:37:27 -754.699062 0.0069 MDMin: 59 18:37:28 -754.699076 0.0059 MDMin: 60 18:37:28 -754.699086 0.0027 MDMin: 61 18:37:28 -754.699096 0.0033 MDMin: 62 18:37:28 -754.699107 0.0028 MDMin: 63 18:37:28 -754.699122 0.0036 MDMin: 64 18:37:29 -754.699134 0.0039 MDMin: 65 18:37:29 -754.699141 0.0021 MDMin: 66 18:37:29 -754.699148 0.0032 MDMin: 67 18:37:29 -754.699154 0.0023 MDMin: 68 18:37:29 -754.699162 0.0026 MDMin: 69 18:37:29 -754.699168 0.0027 MDMin: 70 18:37:30 -754.699172 0.0021 MDMin: 71 18:37:30 -754.699177 0.0018 MDMin: 72 18:37:30 -754.699182 0.0019 MDMin: 73 18:37:30 -754.699187 0.0026 MDMin: 74 18:37:30 -754.699191 0.0028 MDMin: 75 18:37:30 -754.699194 0.0018 MDMin: 76 18:37:31 -754.699197 0.0015 MDMin: 77 18:37:31 -754.699201 0.0016 MDMin: 78 18:37:31 -754.699204 0.0021 MDMin: 79 18:37:31 -754.699207 0.0023 MDMin: 80 18:37:31 -754.699210 0.0014 MDMin: 81 18:37:31 -754.699212 0.0014 MDMin: 82 18:37:31 -754.699214 0.0013 MDMin: 83 18:37:32 -754.699217 0.0015 MDMin: 84 18:37:32 -754.699220 0.0018 MDMin: 85 18:37:32 -754.699221 0.0013 MDMin: 86 18:37:32 -754.699223 0.0011 MDMin: 87 18:37:32 -754.699225 0.0011 MDMin: 88 18:37:32 -754.699227 0.0011 MDMin: 89 18:37:32 -754.699229 0.0013 MDMin: 90 18:37:32 -754.699230 0.0015 MDMin: 91 18:37:33 -754.699231 0.0010 Optimization terminated successfully. Current function value: 754.693087 Iterations: 16 Function evaluations: 32 Formation Energy: 1.02219139654 Migration Energy: 0.982917363761 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 18:37:35 -1477.932190 1.9058 MDMin: 1 18:37:36 -1478.194017 1.4469 MDMin: 2 18:37:36 -1478.550036 0.4006 MDMin: 3 18:37:36 -1478.667864 0.1845 MDMin: 4 18:37:36 -1478.694681 0.1995 MDMin: 5 18:37:37 -1478.704851 0.0741 MDMin: 6 18:37:37 -1478.715332 0.0741 MDMin: 7 18:37:37 -1478.724766 0.0743 MDMin: 8 18:37:37 -1478.731146 0.1847 MDMin: 9 18:37:38 -1478.732964 0.1002 MDMin: 10 18:37:38 -1478.734652 0.0610 MDMin: 11 18:37:38 -1478.736579 0.0626 MDMin: 12 18:37:39 -1478.738387 0.0870 MDMin: 13 18:37:39 -1478.739713 0.0858 MDMin: 14 18:37:39 -1478.740575 0.0451 MDMin: 15 18:37:40 -1478.741581 0.0346 MDMin: 16 18:37:40 -1478.742800 0.0483 MDMin: 17 18:37:40 -1478.744066 0.0719 MDMin: 18 18:37:40 -1478.744921 0.0689 MDMin: 19 18:37:41 -1478.745518 0.0264 MDMin: 20 18:37:41 -1478.746238 0.0229 MDMin: 21 18:37:41 -1478.747102 0.0286 MDMin: 22 18:37:41 -1478.748060 0.0531 MDMin: 23 18:37:42 -1478.748737 0.0622 MDMin: 24 18:37:42 -1478.749126 0.0209 MDMin: 25 18:37:42 -1478.749598 0.0140 MDMin: 26 18:37:42 -1478.750181 0.0196 MDMin: 27 18:37:42 -1478.750873 0.0337 MDMin: 28 18:37:43 -1478.751439 0.0620 MDMin: 29 18:37:43 -1478.751741 0.0249 MDMin: 30 18:37:43 -1478.752020 0.0120 MDMin: 31 18:37:44 -1478.752362 0.0106 MDMin: 32 18:37:44 -1478.752802 0.0173 MDMin: 33 18:37:44 -1478.753220 0.0298 MDMin: 34 18:37:44 -1478.753517 0.0337 MDMin: 35 18:37:45 -1478.753662 0.0072 MDMin: 36 18:37:45 -1478.753861 0.0073 MDMin: 37 18:37:45 -1478.754141 0.0077 MDMin: 38 18:37:45 -1478.754448 0.0166 MDMin: 39 18:37:46 -1478.754758 0.0372 MDMin: 40 18:37:46 -1478.754910 0.0272 MDMin: 41 18:37:46 -1478.754996 0.0057 MDMin: 42 18:37:46 -1478.755121 0.0055 MDMin: 43 18:37:47 -1478.755290 0.0059 MDMin: 44 18:37:47 -1478.755487 0.0125 MDMin: 45 18:37:47 -1478.755652 0.0275 MDMin: 46 18:37:48 -1478.755727 0.0077 MDMin: 47 18:37:48 -1478.755795 0.0050 MDMin: 48 18:37:48 -1478.755881 0.0068 MDMin: 49 18:37:49 -1478.755986 0.0132 MDMin: 50 18:37:49 -1478.756084 0.0236 MDMin: 51 18:37:49 -1478.756131 0.0112 MDMin: 52 18:37:50 -1478.756180 0.0050 MDMin: 53 18:37:50 -1478.756241 0.0049 MDMin: 54 18:37:50 -1478.756318 0.0075 MDMin: 55 18:37:50 -1478.756404 0.0135 MDMin: 56 18:37:51 -1478.756458 0.0144 MDMin: 57 18:37:51 -1478.756492 0.0038 MDMin: 58 18:37:51 -1478.756536 0.0028 MDMin: 59 18:37:52 -1478.756587 0.0044 MDMin: 60 18:37:52 -1478.756646 0.0104 MDMin: 61 18:37:52 -1478.756694 0.0169 MDMin: 62 18:37:53 -1478.756709 0.0032 MDMin: 63 18:37:53 -1478.756738 0.0026 MDMin: 64 18:37:53 -1478.756772 0.0037 MDMin: 65 18:37:53 -1478.756812 0.0077 MDMin: 66 18:37:54 -1478.756847 0.0142 MDMin: 67 18:37:54 -1478.756860 0.0028 MDMin: 68 18:37:54 -1478.756880 0.0022 MDMin: 69 18:37:54 -1478.756908 0.0025 MDMin: 70 18:37:54 -1478.756940 0.0035 MDMin: 71 18:37:55 -1478.756969 0.0090 MDMin: 72 18:37:55 -1478.756990 0.0115 MDMin: 73 18:37:55 -1478.756994 0.0051 MDMin: 74 18:37:55 -1478.757006 0.0034 MDMin: 75 18:37:55 -1478.757020 0.0037 MDMin: 76 18:37:56 -1478.757034 0.0046 MDMin: 77 18:37:56 -1478.757048 0.0059 MDMin: 78 18:37:56 -1478.757058 0.0047 MDMin: 79 18:37:56 -1478.757068 0.0032 MDMin: 80 18:37:57 -1478.757078 0.0029 MDMin: 81 18:37:57 -1478.757089 0.0037 MDMin: 82 18:37:57 -1478.757100 0.0049 MDMin: 83 18:37:57 -1478.757108 0.0046 MDMin: 84 18:37:58 -1478.757115 0.0027 MDMin: 85 18:37:58 -1478.757122 0.0025 MDMin: 86 18:37:58 -1478.757130 0.0031 MDMin: 87 18:37:58 -1478.757139 0.0048 MDMin: 88 18:37:59 -1478.757145 0.0052 MDMin: 89 18:37:59 -1478.757149 0.0031 MDMin: 90 18:37:59 -1478.757154 0.0026 MDMin: 91 18:37:59 -1478.757160 0.0036 MDMin: 92 18:38:00 -1478.757166 0.0062 MDMin: 93 18:38:00 -1478.757171 0.0076 MDMin: 94 18:38:00 -1478.757173 0.0039 MDMin: 95 18:38:00 -1478.757177 0.0034 MDMin: 96 18:38:01 -1478.757181 0.0048 MDMin: 97 18:38:01 -1478.757185 0.0080 MDMin: 98 18:38:01 -1478.757188 0.0080 MDMin: 99 18:38:02 -1478.757190 0.0028 MDMin: 100 18:38:02 -1478.757192 0.0026 MDMin: 101 18:38:02 -1478.757196 0.0038 MDMin: 102 18:38:03 -1478.757199 0.0073 MDMin: 103 18:38:03 -1478.757202 0.0079 MDMin: 104 18:38:03 -1478.757203 0.0015 MDMin: 105 18:38:04 -1478.757205 0.0014 MDMin: 106 18:38:04 -1478.757207 0.0020 MDMin: 107 18:38:04 -1478.757211 0.0046 MDMin: 108 18:38:05 -1478.757213 0.0102 MDMin: 109 18:38:05 -1478.757214 0.0010 MDMin: 110 18:38:05 -1478.757216 0.0010 MDMin: 111 18:38:05 -1478.757218 0.0010 MDMin: 112 18:38:06 -1478.757220 0.0014 MDMin: 113 18:38:06 -1478.757223 0.0042 MDMin: 114 18:38:06 -1478.757225 0.0116 MDMin: 115 18:38:07 -1478.757225 0.0059 MDMin: 116 18:38:07 -1478.757226 0.0040 MDMin: 117 18:38:08 -1478.757227 0.0010 Optimization terminated successfully. Current function value: 1478.751070 Iterations: 15 Function evaluations: 30 Formation Energy: 1.02172478011 Migration Energy: 0.981712876192 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:38:13 -2558.081364 1.9065 MDMin: 1 18:38:13 -2558.343364 1.4470 MDMin: 2 18:38:14 -2558.699332 0.4001 MDMin: 3 18:38:15 -2558.817141 0.1842 MDMin: 4 18:38:16 -2558.844012 0.2002 MDMin: 5 18:38:16 -2558.854123 0.0742 MDMin: 6 18:38:17 -2558.864609 0.0739 MDMin: 7 18:38:18 -2558.874088 0.0738 MDMin: 8 18:38:18 -2558.880523 0.1844 MDMin: 9 18:38:19 -2558.882362 0.1025 MDMin: 10 18:38:20 -2558.884025 0.0606 MDMin: 11 18:38:21 -2558.885938 0.0610 MDMin: 12 18:38:21 -2558.887780 0.0860 MDMin: 13 18:38:22 -2558.889085 0.0874 MDMin: 14 18:38:23 -2558.889916 0.0442 MDMin: 15 18:38:24 -2558.890887 0.0331 MDMin: 16 18:38:24 -2558.892077 0.0466 MDMin: 17 18:38:25 -2558.893312 0.0705 MDMin: 18 18:38:25 -2558.894138 0.0691 MDMin: 19 18:38:26 -2558.894691 0.0240 MDMin: 20 18:38:26 -2558.895368 0.0211 MDMin: 21 18:38:27 -2558.896193 0.0267 MDMin: 22 18:38:28 -2558.897114 0.0511 MDMin: 23 18:38:28 -2558.897769 0.0637 MDMin: 24 18:38:29 -2558.898121 0.0184 MDMin: 25 18:38:29 -2558.898560 0.0130 MDMin: 26 18:38:30 -2558.899112 0.0176 MDMin: 27 18:38:30 -2558.899777 0.0314 MDMin: 28 18:38:31 -2558.900343 0.0626 MDMin: 29 18:38:31 -2558.900644 0.0291 MDMin: 30 18:38:32 -2558.900895 0.0114 MDMin: 31 18:38:32 -2558.901213 0.0096 MDMin: 32 18:38:33 -2558.901637 0.0156 MDMin: 33 18:38:34 -2558.902072 0.0295 MDMin: 34 18:38:34 -2558.902422 0.0472 MDMin: 35 18:38:35 -2558.902564 0.0081 MDMin: 36 18:38:36 -2558.902760 0.0070 MDMin: 37 18:38:37 -2558.903035 0.0090 MDMin: 38 18:38:37 -2558.903343 0.0176 MDMin: 39 18:38:38 -2558.903649 0.0332 MDMin: 40 18:38:39 -2558.903803 0.0208 MDMin: 41 18:38:39 -2558.903922 0.0054 MDMin: 42 18:38:40 -2558.904080 0.0056 MDMin: 43 18:38:40 -2558.904290 0.0052 MDMin: 44 18:38:41 -2558.904535 0.0144 MDMin: 45 18:38:42 -2558.904739 0.0369 MDMin: 46 18:38:42 -2558.904817 0.0076 MDMin: 47 18:38:43 -2558.904907 0.0051 MDMin: 48 18:38:43 -2558.905025 0.0069 MDMin: 49 18:38:44 -2558.905169 0.0152 MDMin: 50 18:38:44 -2558.905305 0.0296 MDMin: 51 18:38:45 -2558.905364 0.0127 MDMin: 52 18:38:46 -2558.905430 0.0058 MDMin: 53 18:38:46 -2558.905517 0.0059 MDMin: 54 18:38:47 -2558.905628 0.0096 MDMin: 55 18:38:47 -2558.905752 0.0187 MDMin: 56 18:38:48 -2558.905832 0.0216 MDMin: 57 18:38:48 -2558.905879 0.0041 MDMin: 58 18:38:49 -2558.905945 0.0031 MDMin: 59 18:38:49 -2558.906028 0.0040 MDMin: 60 18:38:50 -2558.906127 0.0063 MDMin: 61 18:38:50 -2558.906238 0.0126 MDMin: 62 18:38:51 -2558.906310 0.0172 MDMin: 63 18:38:52 -2558.906333 0.0052 MDMin: 64 18:38:52 -2558.906378 0.0034 MDMin: 65 18:38:53 -2558.906436 0.0047 MDMin: 66 18:38:53 -2558.906496 0.0096 MDMin: 67 18:38:54 -2558.906553 0.0184 MDMin: 68 18:38:54 -2558.906578 0.0063 MDMin: 69 18:38:55 -2558.906607 0.0031 MDMin: 70 18:38:55 -2558.906648 0.0031 MDMin: 71 18:38:56 -2558.906698 0.0046 MDMin: 72 18:38:56 -2558.906751 0.0085 MDMin: 73 18:38:57 -2558.906788 0.0152 MDMin: 74 18:38:57 -2558.906804 0.0056 MDMin: 75 18:38:58 -2558.906828 0.0053 MDMin: 76 18:38:59 -2558.906859 0.0077 MDMin: 77 18:38:59 -2558.906892 0.0141 MDMin: 78 18:39:00 -2558.906918 0.0176 MDMin: 79 18:39:00 -2558.906933 0.0067 MDMin: 80 18:39:01 -2558.906952 0.0055 MDMin: 81 18:39:02 -2558.906976 0.0083 MDMin: 82 18:39:02 -2558.907003 0.0170 MDMin: 83 18:39:03 -2558.907023 0.0233 MDMin: 84 18:39:04 -2558.907033 0.0057 MDMin: 85 18:39:04 -2558.907047 0.0048 MDMin: 86 18:39:05 -2558.907067 0.0076 MDMin: 87 18:39:05 -2558.907090 0.0163 MDMin: 88 18:39:06 -2558.907107 0.0253 MDMin: 89 18:39:06 -2558.907114 0.0026 MDMin: 90 18:39:07 -2558.907126 0.0023 MDMin: 91 18:39:07 -2558.907143 0.0037 MDMin: 92 18:39:07 -2558.907163 0.0091 MDMin: 93 18:39:08 -2558.907184 0.0251 MDMin: 94 18:39:08 -2558.907191 0.0125 MDMin: 95 18:39:09 -2558.907196 0.0016 MDMin: 96 18:39:09 -2558.907205 0.0016 MDMin: 97 18:39:10 -2558.907219 0.0016 MDMin: 98 18:39:10 -2558.907235 0.0036 MDMin: 99 18:39:11 -2558.907254 0.0128 MDMin: 100 18:39:11 -2558.907266 0.0315 MDMin: 101 18:39:12 -2558.907268 0.0156 MDMin: 102 18:39:12 -2558.907274 0.0103 MDMin: 103 18:39:13 -2558.907278 0.0033 MDMin: 104 18:39:13 -2558.907285 0.0033 MDMin: 105 18:39:14 -2558.907293 0.0057 MDMin: 106 18:39:15 -2558.907303 0.0122 MDMin: 107 18:39:15 -2558.907309 0.0142 MDMin: 108 18:39:16 -2558.907311 0.0013 MDMin: 109 18:39:16 -2558.907316 0.0013 MDMin: 110 18:39:17 -2558.907324 0.0013 MDMin: 111 18:39:17 -2558.907333 0.0024 MDMin: 112 18:39:18 -2558.907343 0.0082 MDMin: 113 18:39:18 -2558.907351 0.0233 MDMin: 114 18:39:18 -2558.907352 0.0091 MDMin: 115 18:39:19 -2558.907355 0.0080 MDMin: 116 18:39:19 -2558.907358 0.0037 MDMin: 117 18:39:20 -2558.907361 0.0035 MDMin: 118 18:39:20 -2558.907365 0.0051 MDMin: 119 18:39:21 -2558.907370 0.0086 MDMin: 120 18:39:21 -2558.907373 0.0077 MDMin: 121 18:39:22 -2558.907375 0.0029 MDMin: 122 18:39:22 -2558.907377 0.0027 MDMin: 123 18:39:23 -2558.907381 0.0042 MDMin: 124 18:39:23 -2558.907385 0.0078 MDMin: 125 18:39:24 -2558.907387 0.0080 MDMin: 126 18:39:25 -2558.907389 0.0019 MDMin: 127 18:39:25 -2558.907391 0.0017 MDMin: 128 18:39:26 -2558.907394 0.0028 MDMin: 129 18:39:26 -2558.907397 0.0061 MDMin: 130 18:39:27 -2558.907400 0.0099 MDMin: 131 18:39:28 -2558.907401 0.0010 Optimization terminated successfully. Current function value: 2558.901239 Iterations: 15 Function evaluations: 30 Formation Energy: 1.02153255582 Migration Energy: 0.981317471655 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.982917363761203, 1.0221913965388012] [5, 0.9817128761915228, 1.0217247801078884] [6, 0.9813174716550748, 1.0215325558219774] [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: [0.982917363761203, 0.9817128761915228] Fitting Results: (array([0.98044915, 0.15796558]), 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: [0.9817128761915228, 0.9813174716550748] Fitting Results: (array([0.98077433, 0.11731783]), 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: [0.982917363761203, 0.9817128761915228, 0.9813174716550748] Fitting Results: (array([0.98059217, 0.14762894]), array([5.73119558e-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: [1.0221913965388012, 1.0217247801078884] Fitting Results: (array([1.02123522, 0.0611956 ]), 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: [1.0217247801078884, 1.0215325558219774] Fitting Results: (array([1.02126851, 0.05703358]), 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: [1.0221913965388012, 1.0217247801078884, 1.0215325558219774] Fitting Results: (array([1.02124986, 0.0601372 ]), array([6.00869384e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9807743335555587, 0.00018364092724738835] Vacancy Formation Energy: [1.0212685114731987, 2.486420157584534e-05] FIRE Uncertainty: 1.64416064763e-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" 0.9807743335555587 "source-unit" "eV" "source-std-uncert-value" 0.00018364092724738835 } "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" 4.08600008488 "source-unit" "angstrom" } "host-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "host-c" { "source-value" 4.08600008488 "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" 1.0212685114731987 "source-unit" "eV" "source-std-uncert-value" 2.486420157584534e-05 } "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" 4.08600008488 "source-unit" "angstrom" } "host-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "host-c" { "source-value" 4.08600008488 "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" -11.869775614698504 "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" 4.08600008488 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08600008488 "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" ] } } ]