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_Zhou_Johnson_Al__MO_131650261510_004 fcc [4.0501806736] 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 13:33:07 -911.551903 0.9386 MDMin: 1 13:33:07 -911.622093 0.8160 MDMin: 2 13:33:07 -911.767190 0.5031 MDMin: 3 13:33:07 -911.872860 0.1672 MDMin: 4 13:33:07 -911.917691 0.0554 MDMin: 5 13:33:07 -911.931604 0.0342 MDMin: 6 13:33:07 -911.935060 0.0245 MDMin: 7 13:33:07 -911.936519 0.0213 MDMin: 8 13:33:08 -911.937683 0.0188 MDMin: 9 13:33:08 -911.938827 0.0161 MDMin: 10 13:33:08 -911.939994 0.0138 MDMin: 11 13:33:08 -911.941076 0.0124 MDMin: 12 13:33:08 -911.942003 0.0101 MDMin: 13 13:33:08 -911.942433 0.0180 MDMin: 14 13:33:08 -911.942788 0.0086 MDMin: 15 13:33:08 -911.942813 0.0073 MDMin: 16 13:33:09 -911.942878 0.0071 MDMin: 17 13:33:09 -911.942973 0.0068 MDMin: 18 13:33:09 -911.943073 0.0063 MDMin: 19 13:33:09 -911.943192 0.0057 MDMin: 20 13:33:09 -911.943288 0.0051 MDMin: 21 13:33:09 -911.943385 0.0039 MDMin: 22 13:33:09 -911.943425 0.0058 MDMin: 23 13:33:09 -911.943435 0.0044 MDMin: 24 13:33:10 -911.943447 0.0033 MDMin: 25 13:33:10 -911.943460 0.0031 MDMin: 26 13:33:10 -911.943483 0.0029 MDMin: 27 13:33:10 -911.943485 0.0028 MDMin: 28 13:33:10 -911.943509 0.0026 MDMin: 29 13:33:10 -911.943515 0.0024 MDMin: 30 13:33:10 -911.943522 0.0021 MDMin: 31 13:33:10 -911.943522 0.0019 MDMin: 32 13:33:11 -911.943532 0.0020 MDMin: 33 13:33:11 -911.943541 0.0018 MDMin: 34 13:33:11 -911.943548 0.0018 MDMin: 35 13:33:11 -911.943556 0.0017 MDMin: 36 13:33:11 -911.943560 0.0015 MDMin: 37 13:33:11 -911.943562 0.0015 MDMin: 38 13:33:11 -911.943566 0.0014 MDMin: 39 13:33:11 -911.943569 0.0014 MDMin: 40 13:33:12 -911.943573 0.0014 MDMin: 41 13:33:12 -911.943584 0.0013 MDMin: 42 13:33:12 -911.943588 0.0012 MDMin: 43 13:33:12 -911.943590 0.0012 MDMin: 44 13:33:12 -911.943592 0.0011 MDMin: 45 13:33:12 -911.943602 0.0011 MDMin: 46 13:33:12 -911.943604 0.0011 MDMin: 47 13:33:12 -911.943606 0.0011 MDMin: 48 13:33:12 -911.943607 0.0010 MDMin: 49 13:33:13 -911.943609 0.0009 Optimization terminated successfully. Current function value: 911.940483 Iterations: 15 Function evaluations: 30 Formation Energy: 0.655735288972 Migration Energy: 0.304411985868 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:33:15 -1785.068674 0.9407 MDMin: 1 13:33:15 -1785.139144 0.8176 MDMin: 2 13:33:16 -1785.284731 0.5034 MDMin: 3 13:33:16 -1785.390460 0.1664 MDMin: 4 13:33:16 -1785.435244 0.0552 MDMin: 5 13:33:16 -1785.449136 0.0341 MDMin: 6 13:33:16 -1785.452926 0.0256 MDMin: 7 13:33:17 -1785.454402 0.0212 MDMin: 8 13:33:17 -1785.455573 0.0187 MDMin: 9 13:33:17 -1785.456829 0.0161 MDMin: 10 13:33:17 -1785.458137 0.0138 MDMin: 11 13:33:17 -1785.459440 0.0125 MDMin: 12 13:33:18 -1785.460565 0.0103 MDMin: 13 13:33:18 -1785.461167 0.0197 MDMin: 14 13:33:18 -1785.461653 0.0115 MDMin: 15 13:33:18 -1785.461722 0.0077 MDMin: 16 13:33:18 -1785.461855 0.0074 MDMin: 17 13:33:19 -1785.461999 0.0071 MDMin: 18 13:33:19 -1785.462144 0.0066 MDMin: 19 13:33:19 -1785.462299 0.0060 MDMin: 20 13:33:19 -1785.462482 0.0054 MDMin: 21 13:33:19 -1785.462615 0.0050 MDMin: 22 13:33:19 -1785.462713 0.0074 MDMin: 23 13:33:20 -1785.462734 0.0038 MDMin: 24 13:33:20 -1785.462763 0.0039 MDMin: 25 13:33:20 -1785.462785 0.0034 MDMin: 26 13:33:20 -1785.462804 0.0031 MDMin: 27 13:33:21 -1785.462827 0.0033 MDMin: 28 13:33:21 -1785.462879 0.0029 MDMin: 29 13:33:21 -1785.462915 0.0024 MDMin: 30 13:33:21 -1785.462931 0.0028 MDMin: 31 13:33:22 -1785.462964 0.0025 MDMin: 32 13:33:22 -1785.462997 0.0024 MDMin: 33 13:33:22 -1785.463008 0.0024 MDMin: 34 13:33:22 -1785.463029 0.0022 MDMin: 35 13:33:22 -1785.463055 0.0022 MDMin: 36 13:33:22 -1785.463053 0.0019 MDMin: 37 13:33:23 -1785.463050 0.0018 MDMin: 38 13:33:23 -1785.463048 0.0018 MDMin: 39 13:33:23 -1785.463048 0.0017 MDMin: 40 13:33:23 -1785.463058 0.0017 MDMin: 41 13:33:23 -1785.463059 0.0018 MDMin: 42 13:33:24 -1785.463077 0.0022 MDMin: 43 13:33:24 -1785.463092 0.0023 MDMin: 44 13:33:24 -1785.463098 0.0012 MDMin: 45 13:33:24 -1785.463101 0.0014 MDMin: 46 13:33:24 -1785.463105 0.0012 MDMin: 47 13:33:25 -1785.463105 0.0013 MDMin: 48 13:33:25 -1785.463112 0.0012 MDMin: 49 13:33:25 -1785.463116 0.0012 MDMin: 50 13:33:25 -1785.463118 0.0012 MDMin: 51 13:33:25 -1785.463129 0.0010 Optimization terminated successfully. Current function value: 1785.459998 Iterations: 15 Function evaluations: 30 Formation Energy: 0.658673740171 Migration Energy: 0.302561796789 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:33:29 -3088.184622 0.9410 MDMin: 1 13:33:29 -3088.255129 0.8178 MDMin: 2 13:33:29 -3088.400743 0.5034 MDMin: 3 13:33:30 -3088.506470 0.1662 MDMin: 4 13:33:30 -3088.551332 0.0551 MDMin: 5 13:33:30 -3088.565230 0.0341 MDMin: 6 13:33:31 -3088.569135 0.0258 MDMin: 7 13:33:31 -3088.570479 0.0211 MDMin: 8 13:33:31 -3088.571663 0.0186 MDMin: 9 13:33:32 -3088.572840 0.0159 MDMin: 10 13:33:32 -3088.574131 0.0138 MDMin: 11 13:33:33 -3088.575612 0.0125 MDMin: 12 13:33:33 -3088.576800 0.0102 MDMin: 13 13:33:33 -3088.577452 0.0205 MDMin: 14 13:33:34 -3088.578215 0.0083 MDMin: 15 13:33:34 -3088.578417 0.0077 MDMin: 16 13:33:34 -3088.578613 0.0074 MDMin: 17 13:33:35 -3088.578866 0.0068 MDMin: 18 13:33:35 -3088.579134 0.0063 MDMin: 19 13:33:35 -3088.579442 0.0056 MDMin: 20 13:33:36 -3088.579683 0.0055 MDMin: 21 13:33:36 -3088.579807 0.0073 MDMin: 22 13:33:36 -3088.579825 0.0049 MDMin: 23 13:33:37 -3088.579875 0.0041 MDMin: 24 13:33:37 -3088.579949 0.0040 MDMin: 25 13:33:37 -3088.580031 0.0038 MDMin: 26 13:33:38 -3088.580098 0.0036 MDMin: 27 13:33:38 -3088.580216 0.0034 MDMin: 28 13:33:38 -3088.580328 0.0026 MDMin: 29 13:33:39 -3088.580400 0.0036 MDMin: 30 13:33:39 -3088.580388 0.0027 MDMin: 31 13:33:39 -3088.580420 0.0024 MDMin: 32 13:33:40 -3088.580440 0.0026 MDMin: 33 13:33:40 -3088.580499 0.0022 MDMin: 34 13:33:40 -3088.580526 0.0023 MDMin: 35 13:33:41 -3088.580521 0.0021 MDMin: 36 13:33:41 -3088.580507 0.0020 MDMin: 37 13:33:41 -3088.580506 0.0019 MDMin: 38 13:33:42 -3088.580522 0.0018 MDMin: 39 13:33:42 -3088.580535 0.0018 MDMin: 40 13:33:42 -3088.580563 0.0017 MDMin: 41 13:33:43 -3088.580588 0.0017 MDMin: 42 13:33:43 -3088.580609 0.0019 MDMin: 43 13:33:44 -3088.580615 0.0013 MDMin: 44 13:33:44 -3088.580625 0.0012 MDMin: 45 13:33:44 -3088.580647 0.0011 MDMin: 46 13:33:45 -3088.580666 0.0010 MDMin: 47 13:33:45 -3088.580667 0.0016 MDMin: 48 13:33:45 -3088.580687 0.0012 MDMin: 49 13:33:46 -3088.580679 0.0013 MDMin: 50 13:33:46 -3088.580656 0.0011 MDMin: 51 13:33:46 -3088.580665 0.0012 MDMin: 52 13:33:47 -3088.580669 0.0011 MDMin: 53 13:33:47 -3088.580653 0.0012 MDMin: 54 13:33:47 -3088.580658 0.0012 MDMin: 55 13:33:48 -3088.580663 0.0014 MDMin: 56 13:33:48 -3088.580655 0.0015 MDMin: 57 13:33:48 -3088.580660 0.0015 MDMin: 58 13:33:49 -3088.580670 0.0013 MDMin: 59 13:33:49 -3088.580673 0.0009 Optimization terminated successfully. Current function value: 3088.577528 Iterations: 15 Function evaluations: 30 Formation Energy: 0.662553561881 Migration Energy: 0.302051225176 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3044119858676595, 0.6557352889719823] [5, 0.3025617967891776, 0.6586737401712526] [6, 0.3020512251764558, 0.6625535618813956] [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: [0.3044119858676595, 0.3025617967891776] Fitting Results: (array([0.30062061, 0.24264775]), 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: [0.3025617967891776, 0.3020512251764558] Fitting Results: (array([0.30134989, 0.15148828]), 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: [0.3044119858676595, 0.3025617967891776, 0.3020512251764558] Fitting Results: (array([0.30094136, 0.21946608]), array([2.88254232e-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: [0.6557352889719823, 0.6586737401712526] Fitting Results: (array([ 0.66175671, -0.38537065]), 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: [0.6586737401712526, 0.6625535618813956] Fitting Results: (array([ 0.66788299, -1.15115589]), 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: [0.6557352889719823, 0.6586737401712526, 0.6625535618813956] Fitting Results: (array([ 0.66445111, -0.58010826]), array([2.03416473e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3013498905435962, 0.0007556011146525885] Vacancy Formation Energy: [0.6678829873074164, 0.0034611918218585194] FIRE Uncertainty: 0.000449531151389 [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" 0.3013498905435962 "source-unit" "eV" "source-std-uncert-value" 0.0007556011146525885 } "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" 4.0501806736 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501806736 "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" 0.6678829873074164 "source-unit" "eV" "source-std-uncert-value" 0.0034611918218585194 } "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" 4.0501806736 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501806736 "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" -14.320009886079726 "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" 4.0501806736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0501806736 "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" ] } } ]