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 EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 fcc [4.073718130588532] 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 16:40:15 -780.323357 1.4550 MDMin: 1 16:40:15 -780.478932 1.1775 MDMin: 2 16:40:16 -780.740816 0.5298 MDMin: 3 16:40:16 -780.855123 0.1341 MDMin: 4 16:40:17 -780.884300 0.1200 MDMin: 5 16:40:18 -780.896558 0.0633 MDMin: 6 16:40:18 -780.903335 0.0519 MDMin: 7 16:40:19 -780.907929 0.0410 MDMin: 8 16:40:19 -780.911401 0.0334 MDMin: 9 16:40:20 -780.913945 0.0292 MDMin: 10 16:40:21 -780.915763 0.0251 MDMin: 11 16:40:21 -780.917128 0.0220 MDMin: 12 16:40:22 -780.918225 0.0201 MDMin: 13 16:40:23 -780.919210 0.0177 MDMin: 14 16:40:23 -780.920038 0.0161 MDMin: 15 16:40:24 -780.920681 0.0143 MDMin: 16 16:40:25 -780.921143 0.0134 MDMin: 17 16:40:25 -780.921434 0.0120 MDMin: 18 16:40:26 -780.921725 0.0110 MDMin: 19 16:40:27 -780.922024 0.0103 MDMin: 20 16:40:27 -780.922282 0.0095 MDMin: 21 16:40:28 -780.922461 0.0088 MDMin: 22 16:40:29 -780.922574 0.0080 MDMin: 23 16:40:30 -780.922700 0.0075 MDMin: 24 16:40:31 -780.922843 0.0069 MDMin: 25 16:40:31 -780.922986 0.0063 MDMin: 26 16:40:32 -780.923115 0.0061 MDMin: 27 16:40:33 -780.923178 0.0054 MDMin: 28 16:40:34 -780.923225 0.0051 MDMin: 29 16:40:35 -780.923279 0.0048 MDMin: 30 16:40:35 -780.923351 0.0044 MDMin: 31 16:40:36 -780.923423 0.0039 MDMin: 32 16:40:37 -780.923483 0.0040 MDMin: 33 16:40:38 -780.923512 0.0033 MDMin: 34 16:40:39 -780.923528 0.0032 MDMin: 35 16:40:40 -780.923551 0.0030 MDMin: 36 16:40:41 -780.923578 0.0029 MDMin: 37 16:40:41 -780.923608 0.0025 MDMin: 38 16:40:42 -780.923644 0.0023 MDMin: 39 16:40:43 -780.923670 0.0032 MDMin: 40 16:40:44 -780.923691 0.0048 MDMin: 41 16:40:45 -780.923697 0.0035 MDMin: 42 16:40:45 -780.923706 0.0016 MDMin: 43 16:40:47 -780.923712 0.0014 MDMin: 44 16:40:48 -780.923718 0.0016 MDMin: 45 16:40:50 -780.923725 0.0013 MDMin: 46 16:40:50 -780.923734 0.0014 MDMin: 47 16:40:51 -780.923740 0.0014 MDMin: 48 16:40:52 -780.923743 0.0011 MDMin: 49 16:40:54 -780.923746 0.0010 MDMin: 50 16:40:54 -780.923749 0.0012 MDMin: 51 16:40:56 -780.923753 0.0010 Optimization terminated successfully. Current function value: 780.922003 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8312404786307752 Migration Energy: 0.34185991331241894 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:41:03 -1528.681203 1.4551 MDMin: 1 16:41:05 -1528.836815 1.1776 MDMin: 2 16:41:06 -1529.098725 0.5297 MDMin: 3 16:41:07 -1529.212997 0.1340 MDMin: 4 16:41:08 -1529.242114 0.1199 MDMin: 5 16:41:09 -1529.254416 0.0636 MDMin: 6 16:41:10 -1529.261327 0.0518 MDMin: 7 16:41:12 -1529.266108 0.0413 MDMin: 8 16:41:13 -1529.269789 0.0337 MDMin: 9 16:41:13 -1529.272539 0.0296 MDMin: 10 16:41:15 -1529.274528 0.0270 MDMin: 11 16:41:15 -1529.276015 0.0221 MDMin: 12 16:41:17 -1529.277237 0.0203 MDMin: 13 16:41:17 -1529.278347 0.0179 MDMin: 14 16:41:18 -1529.279334 0.0170 MDMin: 15 16:41:20 -1529.280101 0.0175 MDMin: 16 16:41:22 -1529.280605 0.0143 MDMin: 17 16:41:23 -1529.280942 0.0125 MDMin: 18 16:41:24 -1529.281294 0.0113 MDMin: 19 16:41:25 -1529.281680 0.0106 MDMin: 20 16:41:26 -1529.282059 0.0101 MDMin: 21 16:41:28 -1529.282336 0.0106 MDMin: 22 16:41:29 -1529.282502 0.0083 MDMin: 23 16:41:32 -1529.282664 0.0076 MDMin: 24 16:41:33 -1529.282854 0.0071 MDMin: 25 16:41:34 -1529.283061 0.0067 MDMin: 26 16:41:35 -1529.283256 0.0069 MDMin: 27 16:41:36 -1529.283404 0.0074 MDMin: 28 16:41:38 -1529.283476 0.0055 MDMin: 29 16:41:39 -1529.283562 0.0052 MDMin: 30 16:41:40 -1529.283663 0.0049 MDMin: 31 16:41:41 -1529.283775 0.0046 MDMin: 32 16:41:42 -1529.283897 0.0047 MDMin: 33 16:41:43 -1529.283982 0.0065 MDMin: 34 16:41:44 -1529.284013 0.0037 MDMin: 35 16:41:45 -1529.284053 0.0035 MDMin: 36 16:41:45 -1529.284103 0.0033 MDMin: 37 16:41:47 -1529.284165 0.0031 MDMin: 38 16:41:48 -1529.284227 0.0029 MDMin: 39 16:41:48 -1529.284289 0.0029 MDMin: 40 16:41:49 -1529.284335 0.0049 MDMin: 41 16:41:50 -1529.284341 0.0031 MDMin: 42 16:41:51 -1529.284352 0.0021 MDMin: 43 16:41:52 -1529.284369 0.0020 MDMin: 44 16:41:53 -1529.284387 0.0019 MDMin: 45 16:41:54 -1529.284408 0.0018 MDMin: 46 16:41:55 -1529.284432 0.0017 MDMin: 47 16:41:57 -1529.284449 0.0022 MDMin: 48 16:41:58 -1529.284459 0.0015 MDMin: 49 16:41:59 -1529.284465 0.0013 MDMin: 50 16:42:00 -1529.284473 0.0013 MDMin: 51 16:42:01 -1529.284482 0.0012 MDMin: 52 16:42:02 -1529.284493 0.0013 MDMin: 53 16:42:03 -1529.284503 0.0018 MDMin: 54 16:42:05 -1529.284513 0.0025 MDMin: 55 16:42:06 -1529.284519 0.0010 MDMin: 56 16:42:07 -1529.284522 0.0009 Optimization terminated successfully. Current function value: 1529.282778 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8309630214141634 Migration Energy: 0.33903039865981555 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:42:15 -2645.084029 1.4544 MDMin: 1 16:42:17 -2645.239505 1.1770 MDMin: 2 16:42:18 -2645.501216 0.5294 MDMin: 3 16:42:18 -2645.615462 0.1339 MDMin: 4 16:42:20 -2645.644576 0.1200 MDMin: 5 16:42:21 -2645.656853 0.0637 MDMin: 6 16:42:22 -2645.663760 0.0517 MDMin: 7 16:42:23 -2645.668566 0.0413 MDMin: 8 16:42:23 -2645.672291 0.0337 MDMin: 9 16:42:24 -2645.675083 0.0296 MDMin: 10 16:42:25 -2645.677102 0.0270 MDMin: 11 16:42:25 -2645.678618 0.0222 MDMin: 12 16:42:26 -2645.679866 0.0204 MDMin: 13 16:42:26 -2645.681010 0.0180 MDMin: 14 16:42:27 -2645.682039 0.0169 MDMin: 15 16:42:28 -2645.682845 0.0167 MDMin: 16 16:42:29 -2645.683406 0.0144 MDMin: 17 16:42:30 -2645.683778 0.0126 MDMin: 18 16:42:30 -2645.684156 0.0114 MDMin: 19 16:42:31 -2645.684571 0.0108 MDMin: 20 16:42:32 -2645.684981 0.0100 MDMin: 21 16:42:33 -2645.685292 0.0114 MDMin: 22 16:42:34 -2645.685484 0.0084 MDMin: 23 16:42:34 -2645.685666 0.0078 MDMin: 24 16:42:35 -2645.685879 0.0073 MDMin: 25 16:42:36 -2645.686113 0.0072 MDMin: 26 16:42:36 -2645.686341 0.0074 MDMin: 27 16:42:37 -2645.686516 0.0072 MDMin: 28 16:42:38 -2645.686610 0.0061 MDMin: 29 16:42:38 -2645.686715 0.0058 MDMin: 30 16:42:39 -2645.686838 0.0055 MDMin: 31 16:42:40 -2645.686988 0.0053 MDMin: 32 16:42:40 -2645.687133 0.0052 MDMin: 33 16:42:41 -2645.687237 0.0062 MDMin: 34 16:42:42 -2645.687285 0.0044 MDMin: 35 16:42:43 -2645.687347 0.0042 MDMin: 36 16:42:43 -2645.687422 0.0040 MDMin: 37 16:42:44 -2645.687510 0.0038 MDMin: 38 16:42:45 -2645.687609 0.0037 MDMin: 39 16:42:46 -2645.687689 0.0047 MDMin: 40 16:42:47 -2645.687726 0.0035 MDMin: 41 16:42:48 -2645.687750 0.0030 MDMin: 42 16:42:49 -2645.687785 0.0029 MDMin: 43 16:42:49 -2645.687826 0.0028 MDMin: 44 16:42:50 -2645.687874 0.0026 MDMin: 45 16:42:50 -2645.687931 0.0024 MDMin: 46 16:42:51 -2645.687983 0.0027 MDMin: 47 16:42:52 -2645.688027 0.0034 MDMin: 48 16:42:53 -2645.688039 0.0020 MDMin: 49 16:42:54 -2645.688056 0.0019 MDMin: 50 16:42:55 -2645.688074 0.0018 MDMin: 51 16:42:56 -2645.688097 0.0018 MDMin: 52 16:42:57 -2645.688116 0.0017 MDMin: 53 16:42:58 -2645.688134 0.0018 MDMin: 54 16:42:59 -2645.688143 0.0015 MDMin: 55 16:42:59 -2645.688151 0.0014 MDMin: 56 16:43:00 -2645.688164 0.0014 MDMin: 57 16:43:01 -2645.688176 0.0013 MDMin: 58 16:43:01 -2645.688192 0.0012 MDMin: 59 16:43:02 -2645.688203 0.0014 MDMin: 60 16:43:03 -2645.688210 0.0011 MDMin: 61 16:43:04 -2645.688215 0.0010 MDMin: 62 16:43:05 -2645.688221 0.0010 Optimization terminated successfully. Current function value: 2645.686479 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8308560295622556 Migration Energy: 0.3378597269165766 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.34185991331241894, 0.8312404786307752] [5, 0.33903039865981555, 0.8309630214141634] [6, 0.3378597269165766, 0.8308560295622556] [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: [0.34185991331241894, 0.33903039865981555] Fitting Results: (array([0.33606173, 0.37108389]), 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: [0.33903039865981555, 0.3378597269165766] Fitting Results: (array([0.33625166, 0.34734217]), 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: [0.34185991331241894, 0.33903039865981555, 0.3378597269165766] Fitting Results: (array([0.33614526, 0.36504642]), array([1.95522442e-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: [0.8312404786307752, 0.8309630214141634] Fitting Results: (array([0.83067192, 0.03638783]), 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: [0.8309630214141634, 0.8308560295622556] Fitting Results: (array([0.83070906, 0.03174484]), 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: [0.8312404786307752, 0.8309630214141634, 0.8308560295622556] Fitting Results: (array([0.83068826, 0.03520713]), array([7.47771396e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.33625166133520457, 0.00010639881497526149] Vacancy Formation Energy: [0.8307090627327117, 2.0807643997700076e-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" 0.33625166133520457 "source-unit" "eV" "source-std-uncert-value" 0.00010639881497526149 } "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" 4.073718130588532 "source-unit" "angstrom" } "host-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "host-c" { "source-value" 4.073718130588532 "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" 0.8307090627327117 "source-unit" "eV" "source-std-uncert-value" 2.0807643997700076e-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" 4.073718130588532 "source-unit" "angstrom" } "host-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "host-c" { "source-value" 4.073718130588532 "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" -12.268158491755766 "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" 4.073718130588532 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.073718130588532 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.073718130588532 "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" ] } } ]