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_Mishin_Farkas_Al__MO_651801486679_004 fcc [4.05000464022] 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 04:26:07 -854.894248 1.3472 MDMin: 1 04:26:07 -855.032666 1.1144 MDMin: 2 04:26:07 -855.282010 0.5532 MDMin: 3 04:26:07 -855.411451 0.1565 MDMin: 4 04:26:07 -855.451704 0.1301 MDMin: 5 04:26:07 -855.465813 0.0784 MDMin: 6 04:26:07 -855.473330 0.0554 MDMin: 7 04:26:07 -855.477863 0.0450 MDMin: 8 04:26:07 -855.481866 0.0352 MDMin: 9 04:26:07 -855.484855 0.0725 MDMin: 10 04:26:08 -855.486214 0.0795 MDMin: 11 04:26:08 -855.486382 0.0539 MDMin: 12 04:26:08 -855.486837 0.0205 MDMin: 13 04:26:08 -855.487418 0.0184 MDMin: 14 04:26:08 -855.488105 0.0163 MDMin: 15 04:26:08 -855.488810 0.0162 MDMin: 16 04:26:08 -855.489336 0.0265 MDMin: 17 04:26:08 -855.489481 0.0105 MDMin: 18 04:26:08 -855.489683 0.0096 MDMin: 19 04:26:08 -855.489932 0.0085 MDMin: 20 04:26:09 -855.490203 0.0073 MDMin: 21 04:26:09 -855.490450 0.0069 MDMin: 22 04:26:09 -855.490565 0.0072 MDMin: 23 04:26:09 -855.490584 0.0055 MDMin: 24 04:26:09 -855.490631 0.0048 MDMin: 25 04:26:09 -855.490695 0.0044 MDMin: 26 04:26:09 -855.490772 0.0039 MDMin: 27 04:26:09 -855.490857 0.0034 MDMin: 28 04:26:09 -855.490938 0.0030 MDMin: 29 04:26:10 -855.490981 0.0043 MDMin: 30 04:26:10 -855.490985 0.0033 MDMin: 31 04:26:10 -855.490998 0.0022 MDMin: 32 04:26:10 -855.491017 0.0020 MDMin: 33 04:26:10 -855.491042 0.0018 MDMin: 34 04:26:10 -855.491070 0.0016 MDMin: 35 04:26:10 -855.491097 0.0019 MDMin: 36 04:26:10 -855.491110 0.0017 MDMin: 37 04:26:10 -855.491115 0.0012 MDMin: 38 04:26:11 -855.491124 0.0011 MDMin: 39 04:26:11 -855.491135 0.0010 Optimization terminated successfully. Current function value: 855.484787 Iterations: 16 Function evaluations: 32 Formation Energy: 0.677613474723 Migration Energy: 0.637596615702 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 04:26:13 -1674.733927 1.3492 MDMin: 1 04:26:13 -1674.872755 1.1159 MDMin: 2 04:26:13 -1675.122697 0.5534 MDMin: 3 04:26:14 -1675.252258 0.1568 MDMin: 4 04:26:14 -1675.292570 0.1307 MDMin: 5 04:26:14 -1675.306951 0.0779 MDMin: 6 04:26:14 -1675.314692 0.0559 MDMin: 7 04:26:14 -1675.319464 0.0454 MDMin: 8 04:26:14 -1675.323704 0.0357 MDMin: 9 04:26:15 -1675.326965 0.0732 MDMin: 10 04:26:15 -1675.328524 0.0860 MDMin: 11 04:26:15 -1675.328745 0.0546 MDMin: 12 04:26:15 -1675.329302 0.0208 MDMin: 13 04:26:15 -1675.329979 0.0190 MDMin: 14 04:26:16 -1675.330783 0.0168 MDMin: 15 04:26:16 -1675.331615 0.0205 MDMin: 16 04:26:16 -1675.332245 0.0319 MDMin: 17 04:26:16 -1675.332470 0.0113 MDMin: 18 04:26:16 -1675.332749 0.0104 MDMin: 19 04:26:17 -1675.333101 0.0097 MDMin: 20 04:26:17 -1675.333497 0.0087 MDMin: 21 04:26:17 -1675.333880 0.0108 MDMin: 22 04:26:17 -1675.334103 0.0131 MDMin: 23 04:26:17 -1675.334160 0.0069 MDMin: 24 04:26:18 -1675.334276 0.0063 MDMin: 25 04:26:18 -1675.334415 0.0058 MDMin: 26 04:26:18 -1675.334571 0.0055 MDMin: 27 04:26:18 -1675.334718 0.0063 MDMin: 28 04:26:18 -1675.334810 0.0059 MDMin: 29 04:26:19 -1675.334852 0.0040 MDMin: 30 04:26:19 -1675.334911 0.0037 MDMin: 31 04:26:19 -1675.334986 0.0034 MDMin: 32 04:26:19 -1675.335071 0.0030 MDMin: 33 04:26:19 -1675.335162 0.0027 MDMin: 34 04:26:19 -1675.335245 0.0042 MDMin: 35 04:26:20 -1675.335273 0.0040 MDMin: 36 04:26:20 -1675.335277 0.0031 MDMin: 37 04:26:20 -1675.335289 0.0018 MDMin: 38 04:26:20 -1675.335309 0.0017 MDMin: 39 04:26:20 -1675.335335 0.0015 MDMin: 40 04:26:21 -1675.335366 0.0014 MDMin: 41 04:26:21 -1675.335399 0.0014 MDMin: 42 04:26:21 -1675.335430 0.0025 MDMin: 43 04:26:21 -1675.335440 0.0014 MDMin: 44 04:26:21 -1675.335445 0.0009 Optimization terminated successfully. Current function value: 1675.329048 Iterations: 15 Function evaluations: 30 Formation Energy: 0.676398355077 Migration Energy: 0.634548166817 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 04:26:24 -2897.773849 1.3501 MDMin: 1 04:26:25 -2897.912854 1.1165 MDMin: 2 04:26:25 -2898.163006 0.5535 MDMin: 3 04:26:25 -2898.292644 0.1569 MDMin: 4 04:26:26 -2898.332879 0.1309 MDMin: 5 04:26:26 -2898.347326 0.0777 MDMin: 6 04:26:26 -2898.355102 0.0560 MDMin: 7 04:26:26 -2898.359931 0.0456 MDMin: 8 04:26:27 -2898.364236 0.0358 MDMin: 9 04:26:27 -2898.367579 0.0729 MDMin: 10 04:26:27 -2898.369214 0.0881 MDMin: 11 04:26:28 -2898.369457 0.0546 MDMin: 12 04:26:28 -2898.370056 0.0209 MDMin: 13 04:26:28 -2898.370766 0.0192 MDMin: 14 04:26:28 -2898.371609 0.0169 MDMin: 15 04:26:29 -2898.372482 0.0221 MDMin: 16 04:26:29 -2898.373143 0.0324 MDMin: 17 04:26:29 -2898.373402 0.0119 MDMin: 18 04:26:30 -2898.373713 0.0110 MDMin: 19 04:26:30 -2898.374107 0.0103 MDMin: 20 04:26:30 -2898.374555 0.0095 MDMin: 21 04:26:30 -2898.374989 0.0125 MDMin: 22 04:26:31 -2898.375244 0.0131 MDMin: 23 04:26:31 -2898.375328 0.0074 MDMin: 24 04:26:31 -2898.375481 0.0070 MDMin: 25 04:26:32 -2898.375675 0.0064 MDMin: 26 04:26:32 -2898.375896 0.0060 MDMin: 27 04:26:32 -2898.376113 0.0071 MDMin: 28 04:26:33 -2898.376244 0.0080 MDMin: 29 04:26:33 -2898.376286 0.0048 MDMin: 30 04:26:33 -2898.376365 0.0044 MDMin: 31 04:26:33 -2898.376464 0.0041 MDMin: 32 04:26:34 -2898.376579 0.0038 MDMin: 33 04:26:34 -2898.376696 0.0038 MDMin: 34 04:26:34 -2898.376771 0.0051 MDMin: 35 04:26:35 -2898.376795 0.0030 MDMin: 36 04:26:35 -2898.376839 0.0029 MDMin: 37 04:26:35 -2898.376894 0.0026 MDMin: 38 04:26:35 -2898.376959 0.0025 MDMin: 39 04:26:36 -2898.377026 0.0027 MDMin: 40 04:26:36 -2898.377071 0.0033 MDMin: 41 04:26:36 -2898.377085 0.0020 MDMin: 42 04:26:37 -2898.377109 0.0018 MDMin: 43 04:26:37 -2898.377141 0.0017 MDMin: 44 04:26:37 -2898.377177 0.0016 MDMin: 45 04:26:37 -2898.377214 0.0017 MDMin: 46 04:26:38 -2898.377239 0.0020 MDMin: 47 04:26:38 -2898.377248 0.0012 MDMin: 48 04:26:38 -2898.377263 0.0012 MDMin: 49 04:26:39 -2898.377283 0.0011 MDMin: 50 04:26:39 -2898.377306 0.0010 Optimization terminated successfully. Current function value: 2898.370863 Iterations: 15 Function evaluations: 30 Formation Energy: 0.675874748053 Migration Energy: 0.633252132528 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6375966157019093, 0.6776134747226479] [5, 0.6345481668172397, 0.6763983550765715] [6, 0.633252132528014, 0.6758747480530474] [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: [0.6375966157019093, 0.6345481668172397] Fitting Results: (array([0.63134979, 0.39979658]), 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: [0.6345481668172397, 0.633252132528014] Fitting Results: (array([0.63147187, 0.38453765]), 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: [0.6375966157019093, 0.6345481668172397, 0.633252132528014] Fitting Results: (array([0.63140348, 0.39591626]), array([8.07644476e-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: [0.6776134747226479, 0.6763983550765715] Fitting Results: (array([0.67512348, 0.15935995]), 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: [0.6763983550765715, 0.6758747480530474] Fitting Results: (array([0.67515551, 0.15535593]), 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: [0.6776134747226479, 0.6763983550765715, 0.6758747480530474] Fitting Results: (array([0.67513756, 0.15834174]), array([5.56115982e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.63147186564721, 0.00010960737925499851] Vacancy Formation Energy: [0.6751555076361186, 6.318120680221624e-05] FIRE Uncertainty: 6.05794925832e-05 [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" 0.63147186564721 "source-unit" "eV" "source-std-uncert-value" 0.00010960737925499851 } "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" 4.05000464022 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000464022 "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" 0.6751555076361186 "source-unit" "eV" "source-std-uncert-value" 6.318120680221624e-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" 4.05000464022 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000464022 "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" -13.439999952735143 "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" 4.05000464022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05000464022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05000464022 "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" ] } } ]