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_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 fcc [4.081654928624631] 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 16:40:35 -911.547572 0.7987 MDMin: 1 16:40:36 -911.598511 0.7035 MDMin: 2 16:40:37 -911.707341 0.4544 MDMin: 3 16:40:37 -911.791254 0.1675 MDMin: 4 16:40:37 -911.826713 0.0472 MDMin: 5 16:40:38 -911.836787 0.0401 MDMin: 6 16:40:38 -911.839248 0.0217 MDMin: 7 16:40:39 -911.839940 0.0121 MDMin: 8 16:40:39 -911.840679 0.0098 MDMin: 9 16:40:40 -911.841413 0.0085 MDMin: 10 16:40:40 -911.842088 0.0073 MDMin: 11 16:40:41 -911.842613 0.0059 MDMin: 12 16:40:41 -911.843025 0.0119 MDMin: 13 16:40:41 -911.843135 0.0197 MDMin: 14 16:40:42 -911.843143 0.0162 MDMin: 15 16:40:42 -911.843164 0.0072 MDMin: 16 16:40:43 -911.843203 0.0036 MDMin: 17 16:40:43 -911.843233 0.0027 MDMin: 18 16:40:44 -911.843265 0.0023 MDMin: 19 16:40:44 -911.843296 0.0022 MDMin: 20 16:40:44 -911.843323 0.0022 MDMin: 21 16:40:45 -911.843341 0.0021 MDMin: 22 16:40:46 -911.843350 0.0015 MDMin: 23 16:40:47 -911.843360 0.0019 MDMin: 24 16:40:47 -911.843369 0.0014 MDMin: 25 16:40:48 -911.843382 0.0012 MDMin: 26 16:40:48 -911.843394 0.0010 Optimization terminated successfully. Current function value: 911.840785 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7177192282222222 Migration Energy: 0.34115439005870485 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:52 -1785.066413 0.8019 MDMin: 1 16:40:52 -1785.117705 0.7061 MDMin: 2 16:40:53 -1785.227185 0.4556 MDMin: 3 16:40:54 -1785.311377 0.1672 MDMin: 4 16:40:56 -1785.346852 0.0472 MDMin: 5 16:40:57 -1785.356982 0.0403 MDMin: 6 16:40:58 -1785.359508 0.0223 MDMin: 7 16:40:59 -1785.360205 0.0123 MDMin: 8 16:41:00 -1785.360963 0.0100 MDMin: 9 16:41:01 -1785.361725 0.0086 MDMin: 10 16:41:01 -1785.362446 0.0075 MDMin: 11 16:41:02 -1785.363044 0.0061 MDMin: 12 16:41:04 -1785.363566 0.0105 MDMin: 13 16:41:05 -1785.363791 0.0255 MDMin: 14 16:41:06 -1785.363807 0.0211 MDMin: 15 16:41:08 -1785.363843 0.0094 MDMin: 16 16:41:09 -1785.363907 0.0045 MDMin: 17 16:41:10 -1785.363961 0.0029 MDMin: 18 16:41:12 -1785.364018 0.0025 MDMin: 19 16:41:13 -1785.364079 0.0025 MDMin: 20 16:41:14 -1785.364134 0.0030 MDMin: 21 16:41:15 -1785.364173 0.0036 MDMin: 22 16:41:16 -1785.364196 0.0019 MDMin: 23 16:41:17 -1785.364217 0.0017 MDMin: 24 16:41:18 -1785.364242 0.0016 MDMin: 25 16:41:19 -1785.364268 0.0018 MDMin: 26 16:41:20 -1785.364292 0.0015 MDMin: 27 16:41:21 -1785.364316 0.0020 MDMin: 28 16:41:22 -1785.364328 0.0016 MDMin: 29 16:41:24 -1785.364334 0.0014 MDMin: 30 16:41:25 -1785.364343 0.0011 MDMin: 31 16:41:26 -1785.364354 0.0012 MDMin: 32 16:41:27 -1785.364363 0.0013 MDMin: 33 16:41:28 -1785.364377 0.0016 MDMin: 34 16:41:29 -1785.364385 0.0021 MDMin: 35 16:41:30 -1785.364394 0.0019 MDMin: 36 16:41:31 -1785.364397 0.0007 Optimization terminated successfully. Current function value: 1785.361785 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7168692526249743 Migration Energy: 0.34067658220874364 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:41:36 -3088.185995 0.8026 MDMin: 1 16:41:37 -3088.237365 0.7067 MDMin: 2 16:41:38 -3088.346978 0.4557 MDMin: 3 16:41:40 -3088.431179 0.1669 MDMin: 4 16:41:42 -3088.466580 0.0472 MDMin: 5 16:41:43 -3088.476683 0.0404 MDMin: 6 16:41:45 -3088.479234 0.0223 MDMin: 7 16:41:46 -3088.479951 0.0123 MDMin: 8 16:41:48 -3088.480724 0.0100 MDMin: 9 16:41:49 -3088.481501 0.0086 MDMin: 10 16:41:51 -3088.482236 0.0075 MDMin: 11 16:41:53 -3088.482849 0.0061 MDMin: 12 16:41:53 -3088.483389 0.0119 MDMin: 13 16:41:55 -3088.483622 0.0253 MDMin: 14 16:41:56 -3088.483637 0.0209 MDMin: 15 16:41:57 -3088.483674 0.0092 MDMin: 16 16:41:58 -3088.483749 0.0043 MDMin: 17 16:41:59 -3088.483820 0.0030 MDMin: 18 16:42:00 -3088.483896 0.0026 MDMin: 19 16:42:01 -3088.483974 0.0031 MDMin: 20 16:42:03 -3088.484040 0.0036 MDMin: 21 16:42:04 -3088.484094 0.0037 MDMin: 22 16:42:05 -3088.484126 0.0020 MDMin: 23 16:42:07 -3088.484158 0.0018 MDMin: 24 16:42:08 -3088.484196 0.0017 MDMin: 25 16:42:09 -3088.484234 0.0019 MDMin: 26 16:42:10 -3088.484272 0.0018 MDMin: 27 16:42:11 -3088.484307 0.0021 MDMin: 28 16:42:12 -3088.484325 0.0015 MDMin: 29 16:42:13 -3088.484338 0.0015 MDMin: 30 16:42:15 -3088.484354 0.0012 MDMin: 31 16:42:15 -3088.484375 0.0011 MDMin: 32 16:42:17 -3088.484395 0.0013 MDMin: 33 16:42:18 -3088.484415 0.0013 MDMin: 34 16:42:20 -3088.484433 0.0014 MDMin: 35 16:42:21 -3088.484439 0.0009 Optimization terminated successfully. Current function value: 3088.481831 Iterations: 15 Function evaluations: 30 Formation Energy: 0.716523798776052 Migration Energy: 0.34048877594659643 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.34115439005870485, 0.7177192282222222] [5, 0.34067658220874364, 0.7168692526249743] [6, 0.34048877594659643, 0.716523798776052] [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: [0.34115439005870485, 0.34067658220874364] Fitting Results: (array([0.34017528, 0.06266332]), 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: [0.34067658220874364, 0.34048877594659643] Fitting Results: (array([0.3402308 , 0.05572274]), 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: [0.34115439005870485, 0.34067658220874364, 0.34048877594659643] Fitting Results: (array([0.3401997 , 0.06089835]), array([1.6709544e-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: [0.7177192282222222, 0.7168692526249743] Fitting Results: (array([0.71597747, 0.11147221]), 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: [0.7168692526249743, 0.716523798776052] Fitting Results: (array([0.71604927, 0.1024973 ]), 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: [0.7177192282222222, 0.7168692526249743, 0.716523798776052] Fitting Results: (array([0.71600905, 0.10918991]), array([2.79404046e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.34023080031177894, 3.110432517661188e-05] Vacancy Formation Energy: [0.7160492742583018, 4.022118210489367e-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" 0.34023080031177894 "source-unit" "eV" "source-std-uncert-value" 3.110432517661188e-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" 4.081654928624631 "source-unit" "angstrom" } "host-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "host-c" { "source-value" 4.081654928624631 "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" 0.7160492742583018 "source-unit" "eV" "source-std-uncert-value" 4.022118210489367e-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" 4.081654928624631 "source-unit" "angstrom" } "host-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "host-c" { "source-value" 4.081654928624631 "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" -14.319994639716368 "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" 4.081654928624631 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.081654928624631 "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" ] } } ]