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 EAM_Dynamo_ChamatiPapanicolaouMishin_2006_Fe__MO_960699513424_000 bcc [2.8665000349283223] 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 16:53:19 -1063.035319 1.1852 MDMin: 1 16:53:19 -1063.160867 0.7402 MDMin: 2 16:53:19 -1063.298733 0.2337 MDMin: 3 16:53:19 -1063.351178 0.1328 MDMin: 4 16:53:20 -1063.369269 0.1384 MDMin: 5 16:53:20 -1063.377531 0.0599 MDMin: 6 16:53:20 -1063.381538 0.0420 MDMin: 7 16:53:20 -1063.383988 0.0471 MDMin: 8 16:53:20 -1063.384724 0.0444 MDMin: 9 16:53:21 -1063.384915 0.0287 MDMin: 10 16:53:21 -1063.385215 0.0155 MDMin: 11 16:53:22 -1063.385438 0.0125 MDMin: 12 16:53:22 -1063.385613 0.0201 MDMin: 13 16:53:23 -1063.385683 0.0265 MDMin: 14 16:53:24 -1063.385699 0.0072 MDMin: 15 16:53:25 -1063.385733 0.0068 MDMin: 16 16:53:26 -1063.385762 0.0099 MDMin: 17 16:53:27 -1063.385779 0.0102 MDMin: 18 16:53:27 -1063.385787 0.0041 MDMin: 19 16:53:28 -1063.385796 0.0044 MDMin: 20 16:53:29 -1063.385804 0.0062 MDMin: 21 16:53:31 -1063.385810 0.0088 MDMin: 22 16:53:32 -1063.385812 0.0025 MDMin: 23 16:53:33 -1063.385815 0.0017 MDMin: 24 16:53:34 -1063.385818 0.0029 MDMin: 25 16:53:35 -1063.385821 0.0051 MDMin: 26 16:53:36 -1063.385823 0.0033 MDMin: 27 16:53:36 -1063.385823 0.0012 MDMin: 28 16:53:36 -1063.385825 0.0011 MDMin: 29 16:53:36 -1063.385827 0.0009 Optimization terminated successfully. Current function value: 1063.384434 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8595301188393023 Migration Energy: 0.47605270153985657 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:53:39 -1841.996317 1.1857 MDMin: 1 16:53:39 -1842.122012 0.7398 MDMin: 2 16:53:41 -1842.259762 0.2338 MDMin: 3 16:53:42 -1842.312026 0.1336 MDMin: 4 16:53:43 -1842.330086 0.1383 MDMin: 5 16:53:44 -1842.338376 0.0601 MDMin: 6 16:53:45 -1842.342481 0.0423 MDMin: 7 16:53:46 -1842.345124 0.0465 MDMin: 8 16:53:46 -1842.345948 0.0500 MDMin: 9 16:53:48 -1842.346172 0.0325 MDMin: 10 16:53:49 -1842.346529 0.0154 MDMin: 11 16:53:51 -1842.346794 0.0129 MDMin: 12 16:53:52 -1842.347022 0.0200 MDMin: 13 16:53:52 -1842.347135 0.0298 MDMin: 14 16:53:54 -1842.347164 0.0080 MDMin: 15 16:53:55 -1842.347222 0.0057 MDMin: 16 16:53:56 -1842.347279 0.0091 MDMin: 17 16:53:56 -1842.347315 0.0141 MDMin: 18 16:53:57 -1842.347328 0.0037 MDMin: 19 16:53:59 -1842.347347 0.0033 MDMin: 20 16:53:59 -1842.347369 0.0054 MDMin: 21 16:54:00 -1842.347386 0.0119 MDMin: 22 16:54:01 -1842.347391 0.0035 MDMin: 23 16:54:02 -1842.347397 0.0020 MDMin: 24 16:54:03 -1842.347405 0.0026 MDMin: 25 16:54:05 -1842.347413 0.0046 MDMin: 26 16:54:06 -1842.347418 0.0057 MDMin: 27 16:54:07 -1842.347419 0.0012 MDMin: 28 16:54:09 -1842.347423 0.0011 MDMin: 29 16:54:09 -1842.347427 0.0012 MDMin: 30 16:54:11 -1842.347432 0.0032 MDMin: 31 16:54:13 -1842.347434 0.0052 MDMin: 32 16:54:14 -1842.347434 0.0028 MDMin: 33 16:54:16 -1842.347435 0.0017 MDMin: 34 16:54:17 -1842.347436 0.0006 Optimization terminated successfully. Current function value: 1842.346047 Iterations: 15 Function evaluations: 30 Formation Energy: 1.858742613741697 Migration Energy: 0.47524039039331 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:54:22 -2929.116133 1.1882 MDMin: 1 16:54:24 -2929.242269 0.7407 MDMin: 2 16:54:25 -2929.380191 0.2338 MDMin: 3 16:54:26 -2929.432359 0.1342 MDMin: 4 16:54:27 -2929.450430 0.1383 MDMin: 5 16:54:28 -2929.458722 0.0603 MDMin: 6 16:54:29 -2929.462845 0.0425 MDMin: 7 16:54:31 -2929.465536 0.0466 MDMin: 8 16:54:32 -2929.466386 0.0520 MDMin: 9 16:54:33 -2929.466622 0.0335 MDMin: 10 16:54:34 -2929.466998 0.0153 MDMin: 11 16:54:35 -2929.467281 0.0133 MDMin: 12 16:54:36 -2929.467536 0.0199 MDMin: 13 16:54:37 -2929.467676 0.0311 MDMin: 14 16:54:39 -2929.467716 0.0082 MDMin: 15 16:54:40 -2929.467790 0.0059 MDMin: 16 16:54:41 -2929.467868 0.0103 MDMin: 17 16:54:43 -2929.467924 0.0182 MDMin: 18 16:54:44 -2929.467942 0.0037 MDMin: 19 16:54:45 -2929.467969 0.0034 MDMin: 20 16:54:46 -2929.468001 0.0039 MDMin: 21 16:54:47 -2929.468032 0.0073 MDMin: 22 16:54:48 -2929.468046 0.0067 MDMin: 23 16:54:50 -2929.468052 0.0021 MDMin: 24 16:54:51 -2929.468064 0.0019 MDMin: 25 16:54:52 -2929.468079 0.0022 MDMin: 26 16:54:53 -2929.468093 0.0048 MDMin: 27 16:54:54 -2929.468101 0.0057 MDMin: 28 16:54:54 -2929.468102 0.0024 MDMin: 29 16:54:55 -2929.468107 0.0014 MDMin: 30 16:54:56 -2929.468112 0.0018 MDMin: 31 16:54:57 -2929.468117 0.0024 MDMin: 32 16:54:58 -2929.468121 0.0021 MDMin: 33 16:54:58 -2929.468123 0.0013 MDMin: 34 16:55:00 -2929.468126 0.0014 MDMin: 35 16:55:01 -2929.468128 0.0019 MDMin: 36 16:55:02 -2929.468131 0.0029 MDMin: 37 16:55:03 -2929.468132 0.0013 MDMin: 38 16:55:05 -2929.468134 0.0009 Optimization terminated successfully. Current function value: 2929.466746 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8584245456504505 Migration Energy: 0.47487679598634713 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.47605270153985657, 1.8595301188393023] [6, 0.47524039039331, 1.858742613741697] [7, 0.47487679598634713, 1.8584245456504505] [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: [0.47605270153985657, 0.47524039039331] Fitting Results: (array([0.47412458, 0.2410154 ]), 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: [0.47524039039331, 0.47487679598634713] Fitting Results: (array([0.4742584, 0.2121101]), 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: [0.47605270153985657, 0.47524039039331, 0.47487679598634713] Fitting Results: (array([0.47418457, 0.23262523]), array([6.94594954e-10]), 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: [1.8595301188393023, 1.858742613741697] Fitting Results: (array([1.85766088, 0.23365536]), 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: [1.858742613741697, 1.8584245456504505] Fitting Results: (array([1.85788358, 0.18555141]), 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: [1.8595301188393023, 1.858742613741697, 1.8584245456504505] Fitting Results: (array([1.85776071, 0.21969251]), array([1.92370398e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.47425839919970164, 7.382927182331134e-05] Vacancy Formation Energy: [1.8578835794480153, 0.0001228660494465572] 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" 0.47425839919970164 "source-unit" "eV" "source-std-uncert-value" 7.382927182331134e-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" [ "bcc" ] } "host-a" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665000349283223 "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" 1.8578835794480153 "source-unit" "eV" "source-std-uncert-value" 0.0001228660494465572 } "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" 2.8665000349283223 "source-unit" "angstrom" } "host-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "host-c" { "source-value" 2.8665000349283223 "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" -8.560000138695944 "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" 2.8665000349283223 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8665000349283223 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8665000349283223 "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" ] } } ]