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_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002 fcc [4.032082897424699] 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 16:40:25 -854.799235 1.6206 MDMin: 1 16:40:25 -854.991299 1.2782 MDMin: 2 16:40:25 -855.296592 0.5328 MDMin: 3 16:40:25 -855.417585 0.1620 MDMin: 4 16:40:25 -855.447082 0.1226 MDMin: 5 16:40:25 -855.463256 0.0939 MDMin: 6 16:40:25 -855.473200 0.0789 MDMin: 7 16:40:25 -855.478296 0.0721 MDMin: 8 16:40:25 -855.482212 0.0534 MDMin: 9 16:40:25 -855.484146 0.0501 MDMin: 10 16:40:26 -855.485771 0.0458 MDMin: 11 16:40:26 -855.487091 0.0605 MDMin: 12 16:40:26 -855.487922 0.0447 MDMin: 13 16:40:26 -855.488527 0.0256 MDMin: 14 16:40:26 -855.489173 0.0226 MDMin: 15 16:40:26 -855.489862 0.0200 MDMin: 16 16:40:26 -855.490491 0.0257 MDMin: 17 16:40:26 -855.490898 0.0244 MDMin: 18 16:40:26 -855.491122 0.0142 MDMin: 19 16:40:27 -855.491382 0.0129 MDMin: 20 16:40:27 -855.491686 0.0116 MDMin: 21 16:40:27 -855.492000 0.0103 MDMin: 22 16:40:27 -855.492245 0.0140 MDMin: 23 16:40:27 -855.492333 0.0081 MDMin: 24 16:40:28 -855.492423 0.0075 MDMin: 25 16:40:28 -855.492534 0.0068 MDMin: 26 16:40:28 -855.492660 0.0060 MDMin: 27 16:40:29 -855.492783 0.0056 MDMin: 28 16:40:30 -855.492858 0.0065 MDMin: 29 16:40:30 -855.492875 0.0045 MDMin: 30 16:40:31 -855.492911 0.0041 MDMin: 31 16:40:31 -855.492953 0.0037 MDMin: 32 16:40:32 -855.492999 0.0034 MDMin: 33 16:40:32 -855.493041 0.0035 MDMin: 34 16:40:32 -855.493065 0.0029 MDMin: 35 16:40:32 -855.493078 0.0025 MDMin: 36 16:40:33 -855.493095 0.0023 MDMin: 37 16:40:33 -855.493118 0.0021 MDMin: 38 16:40:33 -855.493144 0.0018 MDMin: 39 16:40:33 -855.493173 0.0016 MDMin: 40 16:40:34 -855.493198 0.0023 MDMin: 41 16:40:34 -855.493202 0.0012 MDMin: 42 16:40:35 -855.493210 0.0011 MDMin: 43 16:40:35 -855.493219 0.0010 MDMin: 44 16:40:35 -855.493228 0.0010 Optimization terminated successfully. Current function value: 855.487901 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6950917683321904 Migration Energy: 0.6170071655342326 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:38 -1674.638806 1.6220 MDMin: 1 16:40:38 -1674.831207 1.2790 MDMin: 2 16:40:39 -1675.136921 0.5326 MDMin: 3 16:40:39 -1675.258147 0.1627 MDMin: 4 16:40:40 -1675.287866 0.1231 MDMin: 5 16:40:40 -1675.304290 0.0945 MDMin: 6 16:40:41 -1675.314579 0.0789 MDMin: 7 16:40:41 -1675.320020 0.0723 MDMin: 8 16:40:42 -1675.324149 0.0571 MDMin: 9 16:40:43 -1675.326256 0.0520 MDMin: 10 16:40:43 -1675.327990 0.0456 MDMin: 11 16:40:44 -1675.329456 0.0600 MDMin: 12 16:40:44 -1675.330442 0.0496 MDMin: 13 16:40:45 -1675.331137 0.0260 MDMin: 14 16:40:45 -1675.331859 0.0232 MDMin: 15 16:40:46 -1675.332640 0.0205 MDMin: 16 16:40:47 -1675.333387 0.0255 MDMin: 17 16:40:47 -1675.333930 0.0279 MDMin: 18 16:40:47 -1675.334241 0.0150 MDMin: 19 16:40:47 -1675.334560 0.0134 MDMin: 20 16:40:48 -1675.334931 0.0123 MDMin: 21 16:40:49 -1675.335323 0.0111 MDMin: 22 16:40:49 -1675.335658 0.0151 MDMin: 23 16:40:50 -1675.335836 0.0104 MDMin: 24 16:40:50 -1675.335955 0.0081 MDMin: 25 16:40:50 -1675.336106 0.0074 MDMin: 26 16:40:51 -1675.336288 0.0067 MDMin: 27 16:40:52 -1675.336483 0.0062 MDMin: 28 16:40:52 -1675.336657 0.0087 MDMin: 29 16:40:53 -1675.336732 0.0062 MDMin: 30 16:40:54 -1675.336768 0.0044 MDMin: 31 16:40:54 -1675.336825 0.0042 MDMin: 32 16:40:55 -1675.336898 0.0038 MDMin: 33 16:40:55 -1675.336983 0.0034 MDMin: 34 16:40:55 -1675.337072 0.0032 MDMin: 35 16:40:56 -1675.337147 0.0065 MDMin: 36 16:40:56 -1675.337165 0.0024 MDMin: 37 16:40:57 -1675.337186 0.0022 MDMin: 38 16:40:57 -1675.337214 0.0020 MDMin: 39 16:40:58 -1675.337247 0.0018 MDMin: 40 16:40:58 -1675.337284 0.0017 MDMin: 41 16:40:59 -1675.337319 0.0029 MDMin: 42 16:41:00 -1675.337333 0.0021 MDMin: 43 16:41:00 -1675.337338 0.0013 MDMin: 44 16:41:01 -1675.337348 0.0012 MDMin: 45 16:41:01 -1675.337362 0.0011 MDMin: 46 16:41:02 -1675.337378 0.0010 MDMin: 47 16:41:02 -1675.337397 0.0010 MDMin: 48 16:41:03 -1675.337415 0.0017 MDMin: 49 16:41:04 -1675.337423 0.0011 MDMin: 50 16:41:05 -1675.337427 0.0007 Optimization terminated successfully. Current function value: 1675.332042 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6941414354716926 Migration Energy: 0.6138168270331334 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:41:07 -2897.677910 1.6239 MDMin: 1 16:41:08 -2897.870731 1.2803 MDMin: 2 16:41:09 -2898.176939 0.5326 MDMin: 3 16:41:10 -2898.298211 0.1629 MDMin: 4 16:41:11 -2898.327942 0.1233 MDMin: 5 16:41:11 -2898.344436 0.0946 MDMin: 6 16:41:12 -2898.354835 0.0787 MDMin: 7 16:41:12 -2898.360352 0.0729 MDMin: 8 16:41:12 -2898.364550 0.0579 MDMin: 9 16:41:13 -2898.366697 0.0521 MDMin: 10 16:41:13 -2898.368471 0.0455 MDMin: 11 16:41:14 -2898.369991 0.0602 MDMin: 12 16:41:15 -2898.371028 0.0512 MDMin: 13 16:41:16 -2898.371751 0.0260 MDMin: 14 16:41:18 -2898.372499 0.0233 MDMin: 15 16:41:19 -2898.373314 0.0205 MDMin: 16 16:41:20 -2898.374107 0.0254 MDMin: 17 16:41:21 -2898.374702 0.0288 MDMin: 18 16:41:22 -2898.375047 0.0153 MDMin: 19 16:41:23 -2898.375389 0.0135 MDMin: 20 16:41:24 -2898.375787 0.0125 MDMin: 21 16:41:25 -2898.376213 0.0112 MDMin: 22 16:41:26 -2898.376594 0.0149 MDMin: 23 16:41:27 -2898.376817 0.0120 MDMin: 24 16:41:28 -2898.376955 0.0082 MDMin: 25 16:41:30 -2898.377130 0.0076 MDMin: 26 16:41:31 -2898.377343 0.0069 MDMin: 27 16:41:32 -2898.377578 0.0063 MDMin: 28 16:41:33 -2898.377795 0.0087 MDMin: 29 16:41:34 -2898.377906 0.0072 MDMin: 30 16:41:36 -2898.377952 0.0047 MDMin: 31 16:41:36 -2898.378029 0.0045 MDMin: 32 16:41:38 -2898.378128 0.0041 MDMin: 33 16:41:38 -2898.378243 0.0037 MDMin: 34 16:41:39 -2898.378365 0.0036 MDMin: 35 16:41:40 -2898.378467 0.0064 MDMin: 36 16:41:41 -2898.378496 0.0026 MDMin: 37 16:41:42 -2898.378531 0.0025 MDMin: 38 16:41:43 -2898.378576 0.0023 MDMin: 39 16:41:43 -2898.378630 0.0021 MDMin: 40 16:41:44 -2898.378690 0.0021 MDMin: 41 16:41:45 -2898.378743 0.0030 MDMin: 42 16:41:46 -2898.378764 0.0019 MDMin: 43 16:41:47 -2898.378777 0.0015 MDMin: 44 16:41:48 -2898.378797 0.0014 MDMin: 45 16:41:48 -2898.378823 0.0013 MDMin: 46 16:41:49 -2898.378854 0.0012 MDMin: 47 16:41:49 -2898.378888 0.0010 MDMin: 48 16:41:49 -2898.378926 0.0010 Optimization terminated successfully. Current function value: 2898.373538 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6937895253622628 Migration Energy: 0.6126731223716888 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6170071655342326, 0.6950917683321904] [5, 0.6138168270331334, 0.6941414354716926] [6, 0.6126731223716888, 0.6937895253622628] [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: [0.6170071655342326, 0.6138168270331334] Fitting Results: (array([0.61046959, 0.41840505]), 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: [0.6138168270331334, 0.6126731223716888] Fitting Results: (array([0.6111021 , 0.33934094]), 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: [0.6170071655342326, 0.6138168270331334, 0.6126731223716888] Fitting Results: (array([0.61074777, 0.39829921]), array([2.16835738e-08]), 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: [0.6950917683321904, 0.6941414354716926] Fitting Results: (array([0.69314436, 0.12463382]), 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: [0.6941414354716926, 0.6937895253622628] Fitting Results: (array([0.69330613, 0.10441289]), 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: [0.6950917683321904, 0.6941414354716926, 0.6937895253622628] Fitting Results: (array([0.69321551, 0.11949168]), array([1.41832026e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6111020994850889, 0.0003543267295121888] Vacancy Formation Energy: [0.6933061323548044, 9.062032977102952e-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" 0.6111020994850889 "source-unit" "eV" "source-std-uncert-value" 0.0003543267295121888 } "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" 4.032082897424699 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082897424699 "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" 0.6933061323548044 "source-unit" "eV" "source-std-uncert-value" 9.062032977102952e-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" 4.032082897424699 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082897424699 "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" -13.440000005182128 "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" 4.032082897424699 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082897424699 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082897424699 "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" ] } } ]