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_ZhouJohnsonWadley_2004_Al__MO_131650261510_005 fcc [4.050180745124819] 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 16:35:49 -911.552149 0.9379 MDMin: 1 16:35:50 -911.622265 0.8154 MDMin: 2 16:35:50 -911.767211 0.5029 MDMin: 3 16:35:50 -911.872849 0.1672 MDMin: 4 16:35:50 -911.917666 0.0554 MDMin: 5 16:35:50 -911.931612 0.0341 MDMin: 6 16:35:50 -911.935055 0.0244 MDMin: 7 16:35:50 -911.936512 0.0213 MDMin: 8 16:35:50 -911.937688 0.0188 MDMin: 9 16:35:51 -911.938818 0.0161 MDMin: 10 16:35:51 -911.939996 0.0138 MDMin: 11 16:35:51 -911.941066 0.0124 MDMin: 12 16:35:51 -911.942006 0.0102 MDMin: 13 16:35:51 -911.942439 0.0178 MDMin: 14 16:35:51 -911.942782 0.0093 MDMin: 15 16:35:51 -911.942807 0.0076 MDMin: 16 16:35:51 -911.942859 0.0071 MDMin: 17 16:35:51 -911.942949 0.0067 MDMin: 18 16:35:52 -911.943059 0.0064 MDMin: 19 16:35:52 -911.943157 0.0058 MDMin: 20 16:35:52 -911.943277 0.0048 MDMin: 21 16:35:52 -911.943359 0.0045 MDMin: 22 16:35:52 -911.943427 0.0073 MDMin: 23 16:35:52 -911.943432 0.0054 MDMin: 24 16:35:53 -911.943452 0.0035 MDMin: 25 16:35:54 -911.943456 0.0035 MDMin: 26 16:35:55 -911.943460 0.0031 MDMin: 27 16:35:55 -911.943479 0.0027 MDMin: 28 16:35:55 -911.943487 0.0028 MDMin: 29 16:35:56 -911.943506 0.0024 MDMin: 30 16:35:57 -911.943510 0.0024 MDMin: 31 16:35:58 -911.943511 0.0023 MDMin: 32 16:35:59 -911.943518 0.0022 MDMin: 33 16:35:59 -911.943524 0.0018 MDMin: 34 16:36:00 -911.943527 0.0020 MDMin: 35 16:36:01 -911.943548 0.0018 MDMin: 36 16:36:02 -911.943554 0.0016 MDMin: 37 16:36:02 -911.943555 0.0015 MDMin: 38 16:36:03 -911.943557 0.0015 MDMin: 39 16:36:03 -911.943561 0.0015 MDMin: 40 16:36:04 -911.943563 0.0014 MDMin: 41 16:36:05 -911.943561 0.0012 MDMin: 42 16:36:05 -911.943572 0.0014 MDMin: 43 16:36:06 -911.943585 0.0013 MDMin: 44 16:36:07 -911.943589 0.0013 MDMin: 45 16:36:08 -911.943592 0.0011 MDMin: 46 16:36:08 -911.943600 0.0012 MDMin: 47 16:36:09 -911.943603 0.0010 Optimization terminated successfully. Current function value: 911.940479 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6557375319043786 Migration Energy: 0.3044140546935523 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:12 -1785.068401 0.9413 MDMin: 1 16:36:13 -1785.138938 0.8181 MDMin: 2 16:36:15 -1785.284639 0.5037 MDMin: 3 16:36:16 -1785.390433 0.1664 MDMin: 4 16:36:17 -1785.435234 0.0551 MDMin: 5 16:36:18 -1785.449135 0.0341 MDMin: 6 16:36:19 -1785.452917 0.0258 MDMin: 7 16:36:20 -1785.454384 0.0212 MDMin: 8 16:36:21 -1785.455572 0.0187 MDMin: 9 16:36:22 -1785.456832 0.0161 MDMin: 10 16:36:22 -1785.458126 0.0138 MDMin: 11 16:36:23 -1785.459431 0.0125 MDMin: 12 16:36:24 -1785.460564 0.0103 MDMin: 13 16:36:25 -1785.461171 0.0195 MDMin: 14 16:36:26 -1785.461654 0.0124 MDMin: 15 16:36:27 -1785.461712 0.0081 MDMin: 16 16:36:27 -1785.461840 0.0074 MDMin: 17 16:36:29 -1785.461991 0.0069 MDMin: 18 16:36:30 -1785.462125 0.0067 MDMin: 19 16:36:31 -1785.462274 0.0060 MDMin: 20 16:36:32 -1785.462455 0.0055 MDMin: 21 16:36:33 -1785.462621 0.0050 MDMin: 22 16:36:34 -1785.462709 0.0074 MDMin: 23 16:36:35 -1785.462752 0.0039 MDMin: 24 16:36:36 -1785.462776 0.0037 MDMin: 25 16:36:37 -1785.462789 0.0035 MDMin: 26 16:36:38 -1785.462811 0.0033 MDMin: 27 16:36:39 -1785.462837 0.0032 MDMin: 28 16:36:40 -1785.462886 0.0030 MDMin: 29 16:36:41 -1785.462948 0.0032 MDMin: 30 16:36:42 -1785.462991 0.0045 MDMin: 31 16:36:43 -1785.463018 0.0023 MDMin: 32 16:36:44 -1785.463027 0.0022 MDMin: 33 16:36:45 -1785.463038 0.0021 MDMin: 34 16:36:46 -1785.463058 0.0020 MDMin: 35 16:36:47 -1785.463057 0.0020 MDMin: 36 16:36:48 -1785.463055 0.0021 MDMin: 37 16:36:48 -1785.463053 0.0025 MDMin: 38 16:36:49 -1785.463061 0.0016 MDMin: 39 16:36:49 -1785.463066 0.0014 MDMin: 40 16:36:50 -1785.463071 0.0013 MDMin: 41 16:36:50 -1785.463081 0.0016 MDMin: 42 16:36:51 -1785.463098 0.0014 MDMin: 43 16:36:52 -1785.463102 0.0017 MDMin: 44 16:36:53 -1785.463109 0.0018 MDMin: 45 16:36:54 -1785.463110 0.0014 MDMin: 46 16:36:55 -1785.463116 0.0012 MDMin: 47 16:36:56 -1785.463119 0.0012 MDMin: 48 16:36:57 -1785.463120 0.0011 MDMin: 49 16:36:58 -1785.463132 0.0009 Optimization terminated successfully. Current function value: 1785.459998 Iterations: 15 Function evaluations: 30 Formation Energy: 0.658685103487187 Migration Energy: 0.302550181055949 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:03 -3088.184279 0.9414 MDMin: 1 16:37:04 -3088.254835 0.8181 MDMin: 2 16:37:06 -3088.400546 0.5036 MDMin: 3 16:37:06 -3088.506357 0.1662 MDMin: 4 16:37:07 -3088.551325 0.0551 MDMin: 5 16:37:08 -3088.565194 0.0340 MDMin: 6 16:37:09 -3088.569083 0.0258 MDMin: 7 16:37:11 -3088.570504 0.0212 MDMin: 8 16:37:12 -3088.571667 0.0187 MDMin: 9 16:37:13 -3088.572833 0.0160 MDMin: 10 16:37:15 -3088.574150 0.0138 MDMin: 11 16:37:17 -3088.575599 0.0126 MDMin: 12 16:37:18 -3088.576848 0.0103 MDMin: 13 16:37:19 -3088.577583 0.0201 MDMin: 14 16:37:21 -3088.578230 0.0095 MDMin: 15 16:37:22 -3088.578397 0.0079 MDMin: 16 16:37:23 -3088.578559 0.0074 MDMin: 17 16:37:24 -3088.578825 0.0068 MDMin: 18 16:37:26 -3088.579065 0.0064 MDMin: 19 16:37:27 -3088.579396 0.0057 MDMin: 20 16:37:28 -3088.579651 0.0052 MDMin: 21 16:37:29 -3088.579844 0.0085 MDMin: 22 16:37:30 -3088.579924 0.0059 MDMin: 23 16:37:31 -3088.579980 0.0039 MDMin: 24 16:37:33 -3088.580000 0.0037 MDMin: 25 16:37:34 -3088.580040 0.0038 MDMin: 26 16:37:36 -3088.580109 0.0035 MDMin: 27 16:37:38 -3088.580195 0.0034 MDMin: 28 16:37:39 -3088.580299 0.0031 MDMin: 29 16:37:40 -3088.580384 0.0032 MDMin: 30 16:37:42 -3088.580428 0.0042 MDMin: 31 16:37:43 -3088.580444 0.0025 MDMin: 32 16:37:44 -3088.580454 0.0024 MDMin: 33 16:37:44 -3088.580502 0.0022 MDMin: 34 16:37:45 -3088.580512 0.0023 MDMin: 35 16:37:46 -3088.580527 0.0021 MDMin: 36 16:37:47 -3088.580519 0.0021 MDMin: 37 16:37:48 -3088.580501 0.0023 MDMin: 38 16:37:49 -3088.580543 0.0021 MDMin: 39 16:37:51 -3088.580546 0.0018 MDMin: 40 16:37:52 -3088.580560 0.0017 MDMin: 41 16:37:52 -3088.580589 0.0015 MDMin: 42 16:37:53 -3088.580593 0.0017 MDMin: 43 16:37:54 -3088.580601 0.0015 MDMin: 44 16:37:55 -3088.580635 0.0012 MDMin: 45 16:37:56 -3088.580673 0.0016 MDMin: 46 16:37:56 -3088.580680 0.0012 MDMin: 47 16:37:57 -3088.580688 0.0014 MDMin: 48 16:37:58 -3088.580683 0.0013 MDMin: 49 16:37:59 -3088.580683 0.0012 MDMin: 50 16:38:00 -3088.580667 0.0013 MDMin: 51 16:38:01 -3088.580666 0.0010 MDMin: 52 16:38:02 -3088.580657 0.0009 Optimization terminated successfully. Current function value: 3088.577525 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6630032263751673 Migration Energy: 0.3016045983440563 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3044140546935523, 0.6557375319043786] [5, 0.302550181055949, 0.658685103487187] [6, 0.3016045983440563, 0.6630032263751673] [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: [0.3044140546935523, 0.302550181055949] Fitting Results: (array([0.30059464, 0.24444244]), 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: [0.302550181055949, 0.3016045983440563] Fitting Results: (array([0.30030572, 0.28055751]), 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: [0.3044140546935523, 0.302550181055949, 0.3016045983440563] Fitting Results: (array([0.30046757, 0.25362643]), array([4.52427405e-09]), 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: [0.6557375319043786, 0.658685103487187] Fitting Results: (array([ 0.66177764, -0.38656676]), 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: [0.658685103487187, 0.6630032263751673] Fitting Results: (array([ 0.66893471, -1.2812013 ]), 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: [0.6557375319043786, 0.658685103487187, 0.6630032263751673] Fitting Results: (array([ 0.6649254 , -0.61407048]), array([2.77628118e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.30030572099255537, 0.00016185008678859525] Vacancy Formation Energy: [0.6689347138586567, 0.004009315281101822] 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" 0.30030572099255537 "source-unit" "eV" "source-std-uncert-value" 0.00016185008678859525 } "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" 4.050180745124819 "source-unit" "angstrom" } "host-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "host-c" { "source-value" 4.050180745124819 "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" 0.6689347138586567 "source-unit" "eV" "source-std-uncert-value" 0.004009315281101822 } "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" 4.050180745124819 "source-unit" "angstrom" } "host-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "host-c" { "source-value" 4.050180745124819 "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" -14.320009886079818 "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" 4.050180745124819 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050180745124819 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050180745124819 "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" ] } } ]