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: Fe MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 bcc [3.302443556487561] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:02:28 -1855.718425 1.1805 MDMin: 1 17:02:29 -1855.934032 0.7934 MDMin: 2 17:02:30 -1856.222070 0.3868 MDMin: 3 17:02:31 -1856.323190 0.2033 MDMin: 4 17:02:32 -1856.336257 0.1871 MDMin: 5 17:02:32 -1856.342364 0.1084 MDMin: 6 17:02:33 -1856.347582 0.0642 MDMin: 7 17:02:34 -1856.349761 0.0530 MDMin: 8 17:02:35 -1856.351369 0.0350 MDMin: 9 17:02:37 -1856.352109 0.0719 MDMin: 10 17:02:37 -1856.352359 0.0223 MDMin: 11 17:02:39 -1856.352616 0.0204 MDMin: 12 17:02:39 -1856.352750 0.0206 MDMin: 13 17:02:40 -1856.352808 0.0110 MDMin: 14 17:02:40 -1856.352859 0.0101 MDMin: 15 17:02:41 -1856.352900 0.0137 MDMin: 16 17:02:43 -1856.352918 0.0119 MDMin: 17 17:02:44 -1856.352928 0.0054 MDMin: 18 17:02:45 -1856.352939 0.0043 MDMin: 19 17:02:45 -1856.352945 0.0079 MDMin: 20 17:02:46 -1856.352943 0.0078 MDMin: 21 17:02:48 -1856.352942 0.0027 MDMin: 22 17:02:49 -1856.352940 0.0026 MDMin: 23 17:02:50 -1856.352935 0.0046 MDMin: 24 17:02:51 -1856.352931 0.0036 MDMin: 25 17:02:52 -1856.352929 0.0012 MDMin: 26 17:02:53 -1856.352923 0.0011 MDMin: 27 17:02:55 -1856.352912 0.0010 MDMin: 28 17:02:55 -1856.352897 0.0034 MDMin: 29 17:02:56 -1856.352893 0.0018 MDMin: 30 17:02:57 -1856.352892 0.0009 Optimization terminated successfully. Current function value: 1856.354299 Iterations: 15 Function evaluations: 31 Formation Energy: 2.9819502860377725 Migration Energy: 0.6937307925352343 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:03:03 -3215.262609 1.1825 MDMin: 1 17:03:04 -3215.478592 0.7944 MDMin: 2 17:03:05 -3215.767057 0.3875 MDMin: 3 17:03:06 -3215.868420 0.2045 MDMin: 4 17:03:07 -3215.881670 0.1872 MDMin: 5 17:03:08 -3215.887757 0.1083 MDMin: 6 17:03:10 -3215.893237 0.0649 MDMin: 7 17:03:12 -3215.895699 0.0533 MDMin: 8 17:03:13 -3215.897551 0.0352 MDMin: 9 17:03:15 -3215.898450 0.0663 MDMin: 10 17:03:16 -3215.898811 0.0226 MDMin: 11 17:03:17 -3215.899147 0.0163 MDMin: 12 17:03:19 -3215.899370 0.0141 MDMin: 13 17:03:20 -3215.899484 0.0147 MDMin: 14 17:03:21 -3215.899529 0.0087 MDMin: 15 17:03:22 -3215.899583 0.0073 MDMin: 16 17:03:23 -3215.899644 0.0079 MDMin: 17 17:03:24 -3215.899667 0.0102 MDMin: 18 17:03:25 -3215.899671 0.0041 MDMin: 19 17:03:26 -3215.899683 0.0051 MDMin: 20 17:03:27 -3215.899685 0.0032 MDMin: 21 17:03:28 -3215.899689 0.0027 MDMin: 22 17:03:29 -3215.899692 0.0027 MDMin: 23 17:03:30 -3215.899692 0.0028 MDMin: 24 17:03:32 -3215.899691 0.0018 MDMin: 25 17:03:33 -3215.899689 0.0013 MDMin: 26 17:03:34 -3215.899686 0.0017 MDMin: 27 17:03:35 -3215.899682 0.0022 MDMin: 28 17:03:36 -3215.899679 0.0015 MDMin: 29 17:03:37 -3215.899676 0.0011 MDMin: 30 17:03:38 -3215.899670 0.0015 MDMin: 31 17:03:39 -3215.899664 0.0024 MDMin: 32 17:03:40 -3215.899660 0.0019 MDMin: 33 17:03:41 -3215.899658 0.0009 Optimization terminated successfully. Current function value: 3215.895175 Iterations: 17 Function evaluations: 34 Formation Energy: 2.9788459252226858 Migration Energy: 0.6959448955567495 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:03:50 -5112.644290 1.1832 MDMin: 1 17:03:51 -5112.860435 0.7947 MDMin: 2 17:03:53 -5113.149079 0.3878 MDMin: 3 17:03:54 -5113.250387 0.2052 MDMin: 4 17:03:54 -5113.263753 0.1860 MDMin: 5 17:03:55 -5113.269660 0.1075 MDMin: 6 17:03:56 -5113.275145 0.0651 MDMin: 7 17:03:57 -5113.277652 0.0533 MDMin: 8 17:03:59 -5113.279569 0.0353 MDMin: 9 17:04:00 -5113.280528 0.0671 MDMin: 10 17:04:01 -5113.280949 0.0224 MDMin: 11 17:04:03 -5113.281309 0.0165 MDMin: 12 17:04:05 -5113.281597 0.0215 MDMin: 13 17:04:06 -5113.281738 0.0231 MDMin: 14 17:04:07 -5113.281777 0.0088 MDMin: 15 17:04:09 -5113.281857 0.0076 MDMin: 16 17:04:10 -5113.281941 0.0081 MDMin: 17 17:04:11 -5113.281978 0.0180 MDMin: 18 17:04:12 -5113.281988 0.0049 MDMin: 19 17:04:12 -5113.282011 0.0050 MDMin: 20 17:04:13 -5113.282027 0.0081 MDMin: 21 17:04:15 -5113.282035 0.0052 MDMin: 22 17:04:15 -5113.282040 0.0034 MDMin: 23 17:04:16 -5113.282045 0.0040 MDMin: 24 17:04:17 -5113.282049 0.0057 MDMin: 25 17:04:18 -5113.282050 0.0042 MDMin: 26 17:04:19 -5113.282050 0.0018 MDMin: 27 17:04:19 -5113.282049 0.0019 MDMin: 28 17:04:20 -5113.282047 0.0036 MDMin: 29 17:04:21 -5113.282044 0.0042 MDMin: 30 17:04:22 -5113.282043 0.0010 MDMin: 31 17:04:23 -5113.282040 0.0010 Optimization terminated successfully. Current function value: 5113.277473 Iterations: 17 Function evaluations: 34 Formation Energy: 2.9776094834069227 Migration Energy: 0.6948631811083033 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6937307925352343, 2.9819502860377725] [6, 0.6959448955567495, 2.9788459252226858] [7, 0.6948631811083033, 2.9776094834069227] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6937307925352343, 0.6959448955567495] Fitting Results: (array([ 0.69898625, -0.65693167]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6959448955567495, 0.6948631811083033] Fitting Results: (array([0.69302341, 0.63103984]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6937307925352343, 0.6959448955567495, 0.6948631811083033] Fitting Results: (array([ 0.69631312, -0.28307991]), array([1.37907935e-06]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.9819502860377725, 2.9788459252226858] Fitting Results: (array([2.97458169, 0.92107409]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.9788459252226858, 2.9776094834069227] Fitting Results: (array([2.97550656, 0.72130316]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.9819502860377725, 2.9788459252226858, 2.9776094834069227] Fitting Results: (array([2.97499631, 0.86308778]), array([3.31773213e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6930234148022845, 0.003289708374099365] Vacancy Formation Energy: [2.9755065587438927, 0.0005102504924963114] 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" 0.6930234148022845 "source-unit" "eV" "source-std-uncert-value" 0.003289708374099365 } "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" [ "bcc" ] } "host-a" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443556487561 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 2.9755065587438927 "source-unit" "eV" "source-std-uncert-value" 0.0005102504924963114 } "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" [ "bcc" ] } "host-a" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443556487561 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.939999841379148 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302443556487561 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302443556487561 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]