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: Li SNAP_ZuoChenLi_2019_Li__MO_732106099012_000 bcc [3.506186500191689] 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 10:18:19 -472.270595 0.1677 MDMin: 1 10:18:23 -472.274947 0.1624 MDMin: 2 10:18:29 -472.287059 0.1470 MDMin: 3 10:18:34 -472.304360 0.1236 MDMin: 4 10:18:36 -472.323597 0.0955 MDMin: 5 10:18:40 -472.341963 0.0670 MDMin: 6 10:18:44 -472.357744 0.0501 MDMin: 7 10:18:51 -472.370312 0.0353 MDMin: 8 10:18:57 -472.379579 0.0225 MDMin: 9 10:19:03 -472.385638 0.0128 MDMin: 10 10:19:09 -472.388875 0.0070 MDMin: 11 10:19:15 -472.390014 0.0074 MDMin: 12 10:19:20 -472.390050 0.0246 MDMin: 13 10:19:26 -472.390060 0.0222 MDMin: 14 10:19:32 -472.390087 0.0165 MDMin: 15 10:19:41 -472.390123 0.0115 MDMin: 16 10:19:47 -472.390148 0.0047 MDMin: 17 10:19:51 -472.390170 0.0022 MDMin: 18 10:19:55 -472.390177 0.0021 MDMin: 19 10:20:02 -472.390184 0.0020 MDMin: 20 10:20:11 -472.390192 0.0019 MDMin: 21 10:20:18 -472.390201 0.0018 MDMin: 22 10:20:24 -472.390210 0.0016 MDMin: 23 10:20:30 -472.390216 0.0015 MDMin: 24 10:20:33 -472.390224 0.0013 MDMin: 25 10:20:37 -472.390231 0.0011 MDMin: 26 10:20:42 -472.390237 0.0010 MDMin: 27 10:20:45 -472.390243 0.0009 Optimization terminated successfully. Current function value: 472.389783 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6084290888642272 Migration Energy: 0.09719046119141694 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:21:09 -818.067314 0.1672 MDMin: 1 10:21:13 -818.071680 0.1619 MDMin: 2 10:21:19 -818.083836 0.1465 MDMin: 3 10:21:24 -818.101214 0.1232 MDMin: 4 10:21:27 -818.120567 0.0952 MDMin: 5 10:21:33 -818.139105 0.0666 MDMin: 6 10:21:40 -818.155110 0.0512 MDMin: 7 10:21:46 -818.167929 0.0364 MDMin: 8 10:21:50 -818.177450 0.0235 MDMin: 9 10:21:59 -818.183764 0.0136 MDMin: 10 10:22:04 -818.187312 0.0077 MDMin: 11 10:22:09 -818.188877 0.0061 MDMin: 12 10:22:15 -818.189098 0.0401 MDMin: 13 10:22:20 -818.189117 0.0366 MDMin: 14 10:22:24 -818.189169 0.0269 MDMin: 15 10:22:29 -818.189237 0.0151 MDMin: 16 10:22:37 -818.189303 0.0069 MDMin: 17 10:22:44 -818.189355 0.0028 MDMin: 18 10:22:51 -818.189368 0.0026 MDMin: 19 10:22:56 -818.189384 0.0024 MDMin: 20 10:23:00 -818.189400 0.0023 MDMin: 21 10:23:04 -818.189418 0.0022 MDMin: 22 10:23:07 -818.189437 0.0021 MDMin: 23 10:23:09 -818.189455 0.0019 MDMin: 24 10:23:13 -818.189475 0.0018 MDMin: 25 10:23:17 -818.189494 0.0016 MDMin: 26 10:23:22 -818.189511 0.0015 MDMin: 27 10:23:25 -818.189530 0.0013 MDMin: 28 10:23:29 -818.189545 0.0013 MDMin: 29 10:23:32 -818.189559 0.0011 MDMin: 30 10:23:35 -818.189572 0.0010 MDMin: 31 10:23:39 -818.189579 0.0009 Optimization terminated successfully. Current function value: 818.189134 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6070921660402746 Migration Energy: 0.09581683567398613 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:24:28 -1300.664501 0.1682 MDMin: 1 10:24:34 -1300.668894 0.1628 MDMin: 2 10:24:39 -1300.681121 0.1474 MDMin: 3 10:24:44 -1300.698585 0.1239 MDMin: 4 10:24:49 -1300.718003 0.0957 MDMin: 5 10:24:54 -1300.736550 0.0669 MDMin: 6 10:24:59 -1300.752489 0.0503 MDMin: 7 10:25:04 -1300.765172 0.0354 MDMin: 8 10:25:09 -1300.774501 0.0225 MDMin: 9 10:25:13 -1300.780588 0.0128 MDMin: 10 10:25:18 -1300.783908 0.0071 MDMin: 11 10:25:23 -1300.785306 0.0070 MDMin: 12 10:25:28 -1300.785451 0.0325 MDMin: 13 10:25:33 -1300.785470 0.0296 MDMin: 14 10:25:38 -1300.785522 0.0215 MDMin: 15 10:25:43 -1300.785591 0.0144 MDMin: 16 10:25:47 -1300.785659 0.0063 MDMin: 17 10:25:52 -1300.785708 0.0025 MDMin: 18 10:25:57 -1300.785731 0.0023 MDMin: 19 10:26:02 -1300.785756 0.0022 MDMin: 20 10:26:06 -1300.785780 0.0021 MDMin: 21 10:26:11 -1300.785807 0.0020 MDMin: 22 10:26:16 -1300.785833 0.0019 MDMin: 23 10:26:20 -1300.785860 0.0017 MDMin: 24 10:26:25 -1300.785887 0.0016 MDMin: 25 10:26:30 -1300.785912 0.0015 MDMin: 26 10:26:34 -1300.785938 0.0014 MDMin: 27 10:26:39 -1300.785960 0.0013 MDMin: 28 10:26:43 -1300.785983 0.0012 MDMin: 29 10:26:48 -1300.785999 0.0012 MDMin: 30 10:26:52 -1300.786011 0.0012 MDMin: 31 10:26:57 -1300.786019 0.0009 Optimization terminated successfully. Current function value: 1300.785578 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6063159181292122 Migration Energy: 0.09545905863205917 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.09719046119141694, 0.6084290888642272] [6, 0.09581683567398613, 0.6070921660402746] [7, 0.09545905863205917, 0.6063159181292122] [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: [0.09719046119141694, 0.09581683567398613] Fitting Results: (array([0.09392999, 0.40755922]), 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: [0.09581683567398613, 0.09545905863205917] Fitting Results: (array([0.09485056, 0.20871642]), 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: [0.09719046119141694, 0.09581683567398613, 0.09545905863205917] Fitting Results: (array([0.09434268, 0.34984231]), array([3.28697556e-08]), 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: [0.6084290888642272, 0.6070921660402746] Fitting Results: (array([0.60525573, 0.39666941]), 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: [0.6070921660402746, 0.6063159181292122] Fitting Results: (array([0.60499569, 0.4528398 ]), 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: [0.6084290888642272, 0.6070921660402746, 0.6063159181292122] Fitting Results: (array([0.60513915, 0.41297365]), array([2.62296025e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.09485055594657707, 0.0005078798827505837] Vacancy Formation Energy: [0.6049956854615787, 0.00014346918378516094] 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" 0.09485055594657707 "source-unit" "eV" "source-std-uncert-value" 0.0005078798827505837 } "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" 3.506186500191689 "source-unit" "angstrom" } "host-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "host-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } } { "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" 0.6049956854615787 "source-unit" "eV" "source-std-uncert-value" 0.00014346918378516094 } "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" 3.506186500191689 "source-unit" "angstrom" } "host-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "host-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.799963075199379 "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" 3.506186500191689 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.506186500191689 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.506186500191689 "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" [ "Li" ] } } ]