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: Cu EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001 fcc [3.592786550521851] 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 11:53:57 -892.707592 2.1352 MDMin: 1 11:53:57 -893.015936 1.4147 MDMin: 2 11:53:57 -893.316635 0.2907 MDMin: 3 11:53:57 -893.382429 0.2578 MDMin: 4 11:53:57 -893.401259 0.1564 MDMin: 5 11:53:58 -893.413925 0.0595 MDMin: 6 11:53:58 -893.420633 0.0526 MDMin: 7 11:53:58 -893.427076 0.0529 MDMin: 8 11:53:58 -893.431435 0.1251 MDMin: 9 11:53:58 -893.432669 0.0419 MDMin: 10 11:53:58 -893.434113 0.0337 MDMin: 11 11:53:58 -893.435671 0.0493 MDMin: 12 11:53:58 -893.436948 0.0704 MDMin: 13 11:53:58 -893.437583 0.0443 MDMin: 14 11:53:58 -893.438106 0.0275 MDMin: 15 11:53:59 -893.438744 0.0279 MDMin: 16 11:53:59 -893.439403 0.0404 MDMin: 17 11:53:59 -893.439867 0.0400 MDMin: 18 11:53:59 -893.440167 0.0192 MDMin: 19 11:53:59 -893.440541 0.0198 MDMin: 20 11:53:59 -893.440984 0.0261 MDMin: 21 11:53:59 -893.441357 0.0392 MDMin: 22 11:53:59 -893.441553 0.0158 MDMin: 23 11:54:00 -893.441759 0.0122 MDMin: 24 11:54:00 -893.442025 0.0137 MDMin: 25 11:54:00 -893.442296 0.0224 MDMin: 26 11:54:00 -893.442466 0.0204 MDMin: 27 11:54:00 -893.442564 0.0080 MDMin: 28 11:54:00 -893.442710 0.0085 MDMin: 29 11:54:00 -893.442898 0.0091 MDMin: 30 11:54:00 -893.443076 0.0187 MDMin: 31 11:54:00 -893.443150 0.0102 MDMin: 32 11:54:01 -893.443198 0.0062 MDMin: 33 11:54:01 -893.443281 0.0056 MDMin: 34 11:54:01 -893.443392 0.0056 MDMin: 35 11:54:01 -893.443514 0.0077 MDMin: 36 11:54:01 -893.443593 0.0175 MDMin: 37 11:54:01 -893.443603 0.0093 MDMin: 38 11:54:02 -893.443637 0.0069 MDMin: 39 11:54:02 -893.443656 0.0038 MDMin: 40 11:54:02 -893.443689 0.0035 MDMin: 41 11:54:02 -893.443733 0.0034 MDMin: 42 11:54:02 -893.443783 0.0044 MDMin: 43 11:54:02 -893.443817 0.0100 MDMin: 44 11:54:02 -893.443821 0.0050 MDMin: 45 11:54:02 -893.443836 0.0041 MDMin: 46 11:54:03 -893.443845 0.0024 MDMin: 47 11:54:03 -893.443859 0.0021 MDMin: 48 11:54:03 -893.443877 0.0021 MDMin: 49 11:54:03 -893.443898 0.0034 MDMin: 50 11:54:03 -893.443908 0.0044 MDMin: 51 11:54:03 -893.443911 0.0023 MDMin: 52 11:54:03 -893.443918 0.0018 MDMin: 53 11:54:03 -893.443925 0.0017 MDMin: 54 11:54:04 -893.443933 0.0018 MDMin: 55 11:54:04 -893.443940 0.0019 MDMin: 56 11:54:04 -893.443945 0.0015 MDMin: 57 11:54:04 -893.443950 0.0013 MDMin: 58 11:54:04 -893.443956 0.0012 MDMin: 59 11:54:04 -893.443962 0.0014 MDMin: 60 11:54:04 -893.443967 0.0013 MDMin: 61 11:54:04 -893.443970 0.0010 Optimization terminated successfully. Current function value: 893.439989 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2212422713729438 Migration Energy: 0.7949817019805323 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:54:05 -1749.535420 2.1366 MDMin: 1 11:54:06 -1749.844146 1.4153 MDMin: 2 11:54:06 -1750.145060 0.2910 MDMin: 3 11:54:06 -1750.210820 0.2584 MDMin: 4 11:54:06 -1750.229680 0.1559 MDMin: 5 11:54:07 -1750.242353 0.0595 MDMin: 6 11:54:07 -1750.249020 0.0525 MDMin: 7 11:54:07 -1750.255284 0.0536 MDMin: 8 11:54:07 -1750.259291 0.1258 MDMin: 9 11:54:08 -1750.260311 0.0366 MDMin: 10 11:54:08 -1750.261775 0.0308 MDMin: 11 11:54:09 -1750.263244 0.0467 MDMin: 12 11:54:09 -1750.264382 0.0656 MDMin: 13 11:54:09 -1750.265012 0.0405 MDMin: 14 11:54:10 -1750.265577 0.0307 MDMin: 15 11:54:10 -1750.266204 0.0310 MDMin: 16 11:54:10 -1750.266807 0.0395 MDMin: 17 11:54:11 -1750.267257 0.0342 MDMin: 18 11:54:11 -1750.267625 0.0235 MDMin: 19 11:54:11 -1750.268039 0.0253 MDMin: 20 11:54:12 -1750.268486 0.0303 MDMin: 21 11:54:12 -1750.268861 0.0360 MDMin: 22 11:54:12 -1750.269128 0.0206 MDMin: 23 11:54:13 -1750.269402 0.0181 MDMin: 24 11:54:13 -1750.269720 0.0193 MDMin: 25 11:54:13 -1750.270031 0.0261 MDMin: 26 11:54:13 -1750.270256 0.0220 MDMin: 27 11:54:14 -1750.270433 0.0128 MDMin: 28 11:54:14 -1750.270642 0.0129 MDMin: 29 11:54:14 -1750.270880 0.0155 MDMin: 30 11:54:14 -1750.271086 0.0215 MDMin: 31 11:54:15 -1750.271216 0.0114 MDMin: 32 11:54:15 -1750.271345 0.0091 MDMin: 33 11:54:16 -1750.271503 0.0088 MDMin: 34 11:54:16 -1750.271671 0.0148 MDMin: 35 11:54:16 -1750.271795 0.0141 MDMin: 36 11:54:17 -1750.271873 0.0071 MDMin: 37 11:54:17 -1750.271971 0.0057 MDMin: 38 11:54:18 -1750.272092 0.0082 MDMin: 39 11:54:18 -1750.272210 0.0117 MDMin: 40 11:54:18 -1750.272279 0.0094 MDMin: 41 11:54:18 -1750.272330 0.0046 MDMin: 42 11:54:19 -1750.272401 0.0052 MDMin: 43 11:54:19 -1750.272491 0.0052 MDMin: 44 11:54:19 -1750.272574 0.0102 MDMin: 45 11:54:19 -1750.272615 0.0050 MDMin: 46 11:54:20 -1750.272649 0.0042 MDMin: 47 11:54:20 -1750.272698 0.0036 MDMin: 48 11:54:20 -1750.272760 0.0044 MDMin: 49 11:54:21 -1750.272818 0.0071 MDMin: 50 11:54:21 -1750.272844 0.0040 MDMin: 51 11:54:22 -1750.272866 0.0030 MDMin: 52 11:54:22 -1750.272899 0.0033 MDMin: 53 11:54:22 -1750.272941 0.0028 MDMin: 54 11:54:22 -1750.272981 0.0054 MDMin: 55 11:54:23 -1750.272998 0.0026 MDMin: 56 11:54:23 -1750.273012 0.0027 MDMin: 57 11:54:23 -1750.273034 0.0023 MDMin: 58 11:54:23 -1750.273063 0.0026 MDMin: 59 11:54:24 -1750.273091 0.0035 MDMin: 60 11:54:24 -1750.273105 0.0027 MDMin: 61 11:54:24 -1750.273112 0.0020 MDMin: 62 11:54:24 -1750.273126 0.0020 MDMin: 63 11:54:24 -1750.273146 0.0018 MDMin: 64 11:54:24 -1750.273171 0.0018 MDMin: 65 11:54:24 -1750.273197 0.0022 MDMin: 66 11:54:25 -1750.273210 0.0035 MDMin: 67 11:54:25 -1750.273212 0.0020 MDMin: 68 11:54:25 -1750.273218 0.0016 MDMin: 69 11:54:25 -1750.273222 0.0013 MDMin: 70 11:54:25 -1750.273230 0.0013 MDMin: 71 11:54:25 -1750.273240 0.0012 MDMin: 72 11:54:26 -1750.273253 0.0011 MDMin: 73 11:54:26 -1750.273269 0.0010 MDMin: 74 11:54:26 -1750.273284 0.0024 MDMin: 75 11:54:26 -1750.273287 0.0010 Optimization terminated successfully. Current function value: 1750.269251 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2211179356168032 Migration Energy: 0.7945335265496851 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:54:27 -3027.755281 2.1366 MDMin: 1 11:54:28 -3028.064013 1.4153 MDMin: 2 11:54:28 -3028.364930 0.2910 MDMin: 3 11:54:29 -3028.430676 0.2584 MDMin: 4 11:54:29 -3028.449518 0.1559 MDMin: 5 11:54:29 -3028.462173 0.0594 MDMin: 6 11:54:30 -3028.468832 0.0525 MDMin: 7 11:54:31 -3028.475093 0.0534 MDMin: 8 11:54:33 -3028.479086 0.1258 MDMin: 9 11:54:34 -3028.480077 0.0362 MDMin: 10 11:54:35 -3028.481516 0.0307 MDMin: 11 11:54:36 -3028.482927 0.0459 MDMin: 12 11:54:37 -3028.483994 0.0633 MDMin: 13 11:54:38 -3028.484589 0.0383 MDMin: 14 11:54:39 -3028.485134 0.0303 MDMin: 15 11:54:40 -3028.485726 0.0309 MDMin: 16 11:54:41 -3028.486278 0.0380 MDMin: 17 11:54:43 -3028.486689 0.0317 MDMin: 18 11:54:44 -3028.487040 0.0228 MDMin: 19 11:54:45 -3028.487433 0.0253 MDMin: 20 11:54:47 -3028.487847 0.0299 MDMin: 21 11:54:48 -3028.488190 0.0339 MDMin: 22 11:54:49 -3028.488444 0.0198 MDMin: 23 11:54:50 -3028.488711 0.0182 MDMin: 24 11:54:51 -3028.489017 0.0197 MDMin: 25 11:54:52 -3028.489312 0.0259 MDMin: 26 11:54:54 -3028.489528 0.0213 MDMin: 27 11:54:55 -3028.489709 0.0132 MDMin: 28 11:54:56 -3028.489921 0.0137 MDMin: 29 11:54:57 -3028.490158 0.0162 MDMin: 30 11:54:59 -3028.490364 0.0216 MDMin: 31 11:55:01 -3028.490503 0.0119 MDMin: 32 11:55:03 -3028.490643 0.0101 MDMin: 33 11:55:04 -3028.490813 0.0097 MDMin: 34 11:55:06 -3028.490991 0.0159 MDMin: 35 11:55:08 -3028.491129 0.0149 MDMin: 36 11:55:09 -3028.491224 0.0086 MDMin: 37 11:55:11 -3028.491336 0.0062 MDMin: 38 11:55:12 -3028.491474 0.0097 MDMin: 39 11:55:12 -3028.491608 0.0129 MDMin: 40 11:55:13 -3028.491697 0.0110 MDMin: 41 11:55:14 -3028.491766 0.0049 MDMin: 42 11:55:16 -3028.491857 0.0055 MDMin: 43 11:55:17 -3028.491966 0.0070 MDMin: 44 11:55:18 -3028.492067 0.0117 MDMin: 45 11:55:19 -3028.492126 0.0063 MDMin: 46 11:55:20 -3028.492179 0.0046 MDMin: 47 11:55:21 -3028.492250 0.0038 MDMin: 48 11:55:22 -3028.492335 0.0066 MDMin: 49 11:55:24 -3028.492408 0.0089 MDMin: 50 11:55:25 -3028.492448 0.0044 MDMin: 51 11:55:27 -3028.492490 0.0032 MDMin: 52 11:55:28 -3028.492547 0.0039 MDMin: 53 11:55:30 -3028.492612 0.0052 MDMin: 54 11:55:31 -3028.492662 0.0071 MDMin: 55 11:55:32 -3028.492688 0.0028 MDMin: 56 11:55:33 -3028.492724 0.0031 MDMin: 57 11:55:35 -3028.492772 0.0026 MDMin: 58 11:55:36 -3028.492824 0.0051 MDMin: 59 11:55:37 -3028.492857 0.0052 MDMin: 60 11:55:39 -3028.492875 0.0026 MDMin: 61 11:55:40 -3028.492903 0.0023 MDMin: 62 11:55:41 -3028.492944 0.0025 MDMin: 63 11:55:42 -3028.492992 0.0028 MDMin: 64 11:55:43 -3028.493029 0.0061 MDMin: 65 11:55:45 -3028.493038 0.0022 MDMin: 66 11:55:46 -3028.493060 0.0019 MDMin: 67 11:55:47 -3028.493089 0.0023 MDMin: 68 11:55:48 -3028.493117 0.0036 MDMin: 69 11:55:49 -3028.493132 0.0027 MDMin: 70 11:55:50 -3028.493142 0.0017 MDMin: 71 11:55:52 -3028.493158 0.0018 MDMin: 72 11:55:53 -3028.493180 0.0016 MDMin: 73 11:55:55 -3028.493206 0.0020 MDMin: 74 11:55:56 -3028.493225 0.0038 MDMin: 75 11:55:58 -3028.493230 0.0015 MDMin: 76 11:55:59 -3028.493242 0.0016 MDMin: 77 11:56:01 -3028.493256 0.0013 MDMin: 78 11:56:02 -3028.493270 0.0021 MDMin: 79 11:56:03 -3028.493277 0.0013 MDMin: 80 11:56:05 -3028.493285 0.0014 MDMin: 81 11:56:07 -3028.493295 0.0012 MDMin: 82 11:56:08 -3028.493306 0.0014 MDMin: 83 11:56:10 -3028.493316 0.0017 MDMin: 84 11:56:11 -3028.493322 0.0013 MDMin: 85 11:56:13 -3028.493328 0.0011 MDMin: 86 11:56:14 -3028.493337 0.0012 MDMin: 87 11:56:15 -3028.493346 0.0011 MDMin: 88 11:56:16 -3028.493354 0.0014 MDMin: 89 11:56:18 -3028.493358 0.0010 Optimization terminated successfully. Current function value: 3028.489300 Iterations: 15 Function evaluations: 30 Formation Energy: 1.221093493063563 Migration Energy: 0.7943574628575334 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7949817019805323, 1.2212422713729438] [5, 0.7945335265496851, 1.2211179356168032] [6, 0.7943574628575334, 1.221093493063563] [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: [0.7949817019805323, 0.7945335265496851] Fitting Results: (array([0.79406331, 0.05877711]), 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: [0.7945335265496851, 0.7943574628575334] Fitting Results: (array([0.79411562, 0.05223868]), 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: [0.7949817019805323, 0.7945335265496851, 0.7943574628575334] Fitting Results: (array([0.79408632, 0.0571144 ]), array([1.48292367e-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: [1.2212422713729438, 1.2211179356168032] Fitting Results: (array([1.22098748, 0.01630633]), 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: [1.2211179356168032, 1.221093493063563] Fitting Results: (array([1.22105992, 0.00725219]), 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: [1.2212422713729438, 1.2211179356168032, 1.221093493063563] Fitting Results: (array([1.22101934, 0.01400388]), array([2.84358877e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7941156171265559, 2.9302041834489145e-05] Vacancy Formation Energy: [1.2210599181277944, 4.0576247393397935e-05] 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" 0.7941156171265559 "source-unit" "eV" "source-std-uncert-value" 2.9302041834489145e-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" 3.592786550521851 "source-unit" "angstrom" } "host-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "host-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } } { "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" 1.2210599181277944 "source-unit" "eV" "source-std-uncert-value" 4.0576247393397935e-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" 3.592786550521851 "source-unit" "angstrom" } "host-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "host-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.04637196172283 "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" 3.592786550521851 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.592786550521851 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.592786550521851 "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" [ "Cu" ] } } ]