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_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 fcc [4.050000071525574] 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 16:31:33 -855.571228 1.3248 MDMin: 1 16:31:33 -855.704056 1.0885 MDMin: 2 16:31:34 -855.940037 0.5446 MDMin: 3 16:31:34 -856.054246 0.1055 MDMin: 4 16:31:35 -856.079666 0.0798 MDMin: 5 16:31:35 -856.085938 0.0392 MDMin: 6 16:31:35 -856.088551 0.0200 MDMin: 7 16:31:35 -856.090195 0.0150 MDMin: 8 16:31:36 -856.091631 0.0126 MDMin: 9 16:31:36 -856.092725 0.0093 MDMin: 10 16:31:36 -856.093181 0.0134 MDMin: 11 16:31:36 -856.093476 0.0071 MDMin: 12 16:31:37 -856.093530 0.0061 MDMin: 13 16:31:37 -856.093640 0.0056 MDMin: 14 16:31:38 -856.093723 0.0054 MDMin: 15 16:31:39 -856.093795 0.0049 MDMin: 16 16:31:40 -856.093873 0.0043 MDMin: 17 16:31:40 -856.093949 0.0037 MDMin: 18 16:31:41 -856.094017 0.0029 MDMin: 19 16:31:41 -856.094071 0.0022 MDMin: 20 16:31:42 -856.094100 0.0030 MDMin: 21 16:31:43 -856.094106 0.0015 MDMin: 22 16:31:43 -856.094112 0.0013 MDMin: 23 16:31:43 -856.094116 0.0012 MDMin: 24 16:31:43 -856.094120 0.0011 MDMin: 25 16:31:44 -856.094124 0.0009 Optimization terminated successfully. Current function value: 856.093597 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5258659409569191 Migration Energy: 0.18053681085984863 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:31:46 -1675.410611 1.3265 MDMin: 1 16:31:47 -1675.543765 1.0896 MDMin: 2 16:31:48 -1675.780114 0.5443 MDMin: 3 16:31:49 -1675.894210 0.1058 MDMin: 4 16:31:51 -1675.919604 0.0804 MDMin: 5 16:31:52 -1675.926035 0.0398 MDMin: 6 16:31:52 -1675.928755 0.0210 MDMin: 7 16:31:53 -1675.930486 0.0152 MDMin: 8 16:31:54 -1675.932007 0.0126 MDMin: 9 16:31:56 -1675.933198 0.0096 MDMin: 10 16:31:57 -1675.933802 0.0160 MDMin: 11 16:31:58 -1675.933984 0.0146 MDMin: 12 16:31:59 -1675.934098 0.0122 MDMin: 13 16:32:00 -1675.934313 0.0063 MDMin: 14 16:32:02 -1675.934451 0.0055 MDMin: 15 16:32:02 -1675.934553 0.0051 MDMin: 16 16:32:03 -1675.934666 0.0045 MDMin: 17 16:32:05 -1675.934780 0.0038 MDMin: 18 16:32:06 -1675.934890 0.0032 MDMin: 19 16:32:07 -1675.934986 0.0025 MDMin: 20 16:32:08 -1675.935053 0.0051 MDMin: 21 16:32:09 -1675.935066 0.0018 MDMin: 22 16:32:10 -1675.935079 0.0016 MDMin: 23 16:32:11 -1675.935094 0.0015 MDMin: 24 16:32:12 -1675.935110 0.0013 MDMin: 25 16:32:15 -1675.935125 0.0012 MDMin: 26 16:32:16 -1675.935139 0.0011 MDMin: 27 16:32:18 -1675.935146 0.0017 MDMin: 28 16:32:20 -1675.935148 0.0011 MDMin: 29 16:32:21 -1675.935150 0.0008 Optimization terminated successfully. Current function value: 1675.934617 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5251835040783135 Migration Energy: 0.18019796331509497 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:32:23 -2898.450488 1.3270 MDMin: 1 16:32:25 -2898.583738 1.0899 MDMin: 2 16:32:26 -2898.820193 0.5442 MDMin: 3 16:32:28 -2898.934241 0.1058 MDMin: 4 16:32:29 -2898.959585 0.0806 MDMin: 5 16:32:30 -2898.966028 0.0397 MDMin: 6 16:32:31 -2898.968765 0.0211 MDMin: 7 16:32:32 -2898.970517 0.0152 MDMin: 8 16:32:33 -2898.972064 0.0126 MDMin: 9 16:32:35 -2898.973285 0.0097 MDMin: 10 16:32:36 -2898.973916 0.0159 MDMin: 11 16:32:37 -2898.974147 0.0133 MDMin: 12 16:32:38 -2898.974259 0.0111 MDMin: 13 16:32:39 -2898.974471 0.0060 MDMin: 14 16:32:41 -2898.974617 0.0057 MDMin: 15 16:32:43 -2898.974734 0.0052 MDMin: 16 16:32:44 -2898.974866 0.0046 MDMin: 17 16:32:46 -2898.975004 0.0040 MDMin: 18 16:32:47 -2898.975140 0.0034 MDMin: 19 16:32:50 -2898.975266 0.0027 MDMin: 20 16:32:51 -2898.975370 0.0035 MDMin: 21 16:32:52 -2898.975410 0.0049 MDMin: 22 16:32:53 -2898.975414 0.0039 MDMin: 23 16:32:54 -2898.975423 0.0018 MDMin: 24 16:32:56 -2898.975439 0.0017 MDMin: 25 16:32:58 -2898.975456 0.0015 MDMin: 26 16:33:01 -2898.975476 0.0014 MDMin: 27 16:33:03 -2898.975498 0.0013 MDMin: 28 16:33:04 -2898.975519 0.0011 MDMin: 29 16:33:05 -2898.975538 0.0012 MDMin: 30 16:33:07 -2898.975547 0.0010 Optimization terminated successfully. Current function value: 2898.975012 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5249315844530429 Migration Energy: 0.18005367497380576 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.18053681085984863, 0.5258659409569191] [5, 0.18019796331509497, 0.5251835040783135] [6, 0.18005367497380576, 0.5249315844530429] [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: [0.18053681085984863, 0.18019796331509497] Fitting Results: (array([0.17984245, 0.04443902]), 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: [0.18019796331509497, 0.18005367497380576] Fitting Results: (array([0.17985548, 0.04281083]), 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: [0.18053681085984863, 0.18019796331509497, 0.18005367497380576] Fitting Results: (array([0.17984818, 0.04402498]), array([9.19571188e-12]), 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: [0.5258659409569191, 0.5251835040783135] Fitting Results: (array([0.5244675 , 0.08949992]), 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: [0.5251835040783135, 0.5249315844530429] Fitting Results: (array([0.52458554, 0.07474538]), 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: [0.5258659409569191, 0.5251835040783135, 0.5249315844530429] Fitting Results: (array([0.52451942, 0.08574787]), array([7.55132564e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.1798554767028041, 7.296778491011624e-06] Vacancy Formation Energy: [0.524585541011737, 6.61226247098412e-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" 0.1798554767028041 "source-unit" "eV" "source-std-uncert-value" 7.296778491011624e-06 } "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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" 0.524585541011737 "source-unit" "eV" "source-std-uncert-value" 6.61226247098412e-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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" -13.439999988289708 "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" 4.050000071525574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000071525574 "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" ] } } ]