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: Ni EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 fcc [3.45246419311] 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 05:52:45 -1145.798847 1.7310 MDMin: 1 05:52:45 -1146.005245 1.1335 MDMin: 2 05:52:46 -1146.197307 0.2140 MDMin: 3 05:52:46 -1146.226338 0.2039 MDMin: 4 05:52:46 -1146.236003 0.0572 MDMin: 5 05:52:46 -1146.238719 0.0434 MDMin: 6 05:52:46 -1146.239923 0.0790 MDMin: 7 05:52:46 -1146.240212 0.0289 MDMin: 8 05:52:46 -1146.240474 0.0345 MDMin: 9 05:52:46 -1146.240597 0.0297 MDMin: 10 05:52:46 -1146.240665 0.0169 MDMin: 11 05:52:47 -1146.240724 0.0169 MDMin: 12 05:52:47 -1146.240768 0.0128 MDMin: 13 05:52:47 -1146.240796 0.0094 MDMin: 14 05:52:47 -1146.240816 0.0060 MDMin: 15 05:52:47 -1146.240833 0.0069 MDMin: 16 05:52:47 -1146.240847 0.0074 MDMin: 17 05:52:47 -1146.240855 0.0057 MDMin: 18 05:52:47 -1146.240862 0.0046 MDMin: 19 05:52:47 -1146.240868 0.0047 MDMin: 20 05:52:48 -1146.240873 0.0047 MDMin: 21 05:52:48 -1146.240876 0.0022 MDMin: 22 05:52:48 -1146.240879 0.0016 MDMin: 23 05:52:48 -1146.240883 0.0017 MDMin: 24 05:52:48 -1146.240886 0.0019 MDMin: 25 05:52:48 -1146.240887 0.0010 MDMin: 26 05:52:48 -1146.240889 0.0010 Optimization terminated successfully. Current function value: 1146.237275 Iterations: 15 Function evaluations: 30 Formation Energy: 0.568332276471 Migration Energy: 1.03485951925 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 05:52:51 -2244.124800 1.7338 MDMin: 1 05:52:51 -2244.331775 1.1343 MDMin: 2 05:52:52 -2244.524028 0.2147 MDMin: 3 05:52:52 -2244.553257 0.2063 MDMin: 4 05:52:52 -2244.563214 0.0584 MDMin: 5 05:52:52 -2244.566181 0.0444 MDMin: 6 05:52:52 -2244.567655 0.0802 MDMin: 7 05:52:53 -2244.568056 0.0373 MDMin: 8 05:52:53 -2244.568390 0.0322 MDMin: 9 05:52:53 -2244.568593 0.0367 MDMin: 10 05:52:53 -2244.568706 0.0199 MDMin: 11 05:52:53 -2244.568804 0.0194 MDMin: 12 05:52:54 -2244.568890 0.0161 MDMin: 13 05:52:54 -2244.568952 0.0129 MDMin: 14 05:52:54 -2244.568995 0.0080 MDMin: 15 05:52:54 -2244.569032 0.0093 MDMin: 16 05:52:54 -2244.569065 0.0092 MDMin: 17 05:52:55 -2244.569088 0.0091 MDMin: 18 05:52:55 -2244.569104 0.0070 MDMin: 19 05:52:55 -2244.569119 0.0060 MDMin: 20 05:52:55 -2244.569133 0.0068 MDMin: 21 05:52:55 -2244.569143 0.0051 MDMin: 22 05:52:56 -2244.569150 0.0026 MDMin: 23 05:52:56 -2244.569157 0.0021 MDMin: 24 05:52:56 -2244.569165 0.0029 MDMin: 25 05:52:56 -2244.569170 0.0022 MDMin: 26 05:52:56 -2244.569173 0.0011 MDMin: 27 05:52:57 -2244.569178 0.0011 MDMin: 28 05:52:57 -2244.569183 0.0014 MDMin: 29 05:52:57 -2244.569186 0.0015 MDMin: 30 05:52:57 -2244.569188 0.0006 Optimization terminated successfully. Current function value: 2244.565578 Iterations: 15 Function evaluations: 30 Formation Energy: 0.566519184029 Migration Energy: 1.03415015152 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 05:53:01 -3882.610442 1.7361 MDMin: 1 05:53:02 -3882.817903 1.1353 MDMin: 2 05:53:02 -3883.010312 0.2152 MDMin: 3 05:53:02 -3883.039629 0.2069 MDMin: 4 05:53:02 -3883.049711 0.0591 MDMin: 5 05:53:03 -3883.052785 0.0449 MDMin: 6 05:53:03 -3883.054386 0.0800 MDMin: 7 05:53:04 -3883.054874 0.0422 MDMin: 8 05:53:04 -3883.055238 0.0306 MDMin: 9 05:53:04 -3883.055496 0.0380 MDMin: 10 05:53:05 -3883.055652 0.0262 MDMin: 11 05:53:05 -3883.055774 0.0213 MDMin: 12 05:53:05 -3883.055887 0.0173 MDMin: 13 05:53:06 -3883.055981 0.0146 MDMin: 14 05:53:06 -3883.056048 0.0110 MDMin: 15 05:53:06 -3883.056103 0.0111 MDMin: 16 05:53:07 -3883.056153 0.0105 MDMin: 17 05:53:07 -3883.056194 0.0116 MDMin: 18 05:53:08 -3883.056222 0.0105 MDMin: 19 05:53:08 -3883.056246 0.0076 MDMin: 20 05:53:08 -3883.056269 0.0076 MDMin: 21 05:53:09 -3883.056289 0.0074 MDMin: 22 05:53:09 -3883.056303 0.0049 MDMin: 23 05:53:09 -3883.056315 0.0032 MDMin: 24 05:53:10 -3883.056328 0.0034 MDMin: 25 05:53:10 -3883.056339 0.0035 MDMin: 26 05:53:10 -3883.056347 0.0026 MDMin: 27 05:53:11 -3883.056353 0.0014 MDMin: 28 05:53:11 -3883.056361 0.0017 MDMin: 29 05:53:11 -3883.056368 0.0019 MDMin: 30 05:53:12 -3883.056373 0.0016 MDMin: 31 05:53:12 -3883.056377 0.0009 Optimization terminated successfully. Current function value: 3883.052767 Iterations: 15 Function evaluations: 30 Formation Energy: 0.565677652685 Migration Energy: 1.03380146566 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.034859519247675, 0.5683322764714376] [5, 1.0341501515176788, 0.5665191840294028] [6, 1.0338014656595078, 0.5656776526852809] [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: [1.034859519247675, 1.0341501515176788] Fitting Results: (array([1.0334059 , 0.09303183]), 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: [1.0341501515176788, 1.0338014656595078] Fitting Results: (array([1.0333225 , 0.10345624]), 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: [1.034859519247675, 1.0341501515176788, 1.0338014656595078] Fitting Results: (array([1.03336922, 0.09568274]), array([3.76942511e-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: [0.5683322764714376, 0.5665191840294028] Fitting Results: (array([0.56461692, 0.23778262]), 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: [0.5665191840294028, 0.5656776526852809] Fitting Results: (array([0.5645217 , 0.24968512]), 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: [0.5683322764714376, 0.5665191840294028, 0.5656776526852809] Fitting Results: (array([0.56457504, 0.2408094 ]), array([4.91415841e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0333225015686138, 4.7766155694870255e-05] Vacancy Formation Energy: [0.5645217030367621, 5.380390783471327e-05] FIRE Uncertainty: 7.04082549419e-06 [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" 1.0333225015686138 "source-unit" "eV" "source-std-uncert-value" 4.7766155694870255e-05 } "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" 3.45246419311 "source-unit" "angstrom" } "host-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "host-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } } { "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" 0.5645217030367621 "source-unit" "eV" "source-std-uncert-value" 5.380390783471327e-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" 3.45246419311 "source-unit" "angstrom" } "host-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "host-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -18.00534065622835 "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" 3.45246419311 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.45246419311 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.45246419311 "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" [ "Ni" ] } } ]