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: Fe MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 bcc [2.863645777106285] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:02:28 -1065.892608 0.8510 MDMin: 1 17:02:28 -1065.990362 0.6183 MDMin: 2 17:02:30 -1066.138058 0.2691 MDMin: 3 17:02:30 -1066.209796 0.1206 MDMin: 4 17:02:31 -1066.225897 0.0880 MDMin: 5 17:02:31 -1066.228847 0.0633 MDMin: 6 17:02:33 -1066.231552 0.0327 MDMin: 7 17:02:33 -1066.232437 0.0267 MDMin: 8 17:02:34 -1066.233064 0.0172 MDMin: 9 17:02:35 -1066.233307 0.0184 MDMin: 10 17:02:37 -1066.233383 0.0133 MDMin: 11 17:02:38 -1066.233479 0.0102 MDMin: 12 17:02:39 -1066.233540 0.0087 MDMin: 13 17:02:41 -1066.233595 0.0067 MDMin: 14 17:02:43 -1066.233627 0.0070 MDMin: 15 17:02:45 -1066.233637 0.0048 MDMin: 16 17:02:45 -1066.233648 0.0042 MDMin: 17 17:02:46 -1066.233661 0.0033 MDMin: 18 17:02:47 -1066.233667 0.0061 MDMin: 19 17:02:48 -1066.233669 0.0024 MDMin: 20 17:02:50 -1066.233672 0.0020 MDMin: 21 17:02:51 -1066.233675 0.0015 MDMin: 22 17:02:53 -1066.233676 0.0020 MDMin: 23 17:02:54 -1066.233676 0.0027 MDMin: 24 17:02:56 -1066.233676 0.0015 MDMin: 25 17:02:57 -1066.233676 0.0008 Optimization terminated successfully. Current function value: 1066.233064 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7000547978218492 Migration Energy: 0.3290921040011199 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:03:04 -1846.713443 0.8537 MDMin: 1 17:03:06 -1846.811682 0.6198 MDMin: 2 17:03:08 -1846.959871 0.2689 MDMin: 3 17:03:10 -1847.031608 0.1202 MDMin: 4 17:03:12 -1847.047485 0.0891 MDMin: 5 17:03:14 -1847.050564 0.0629 MDMin: 6 17:03:16 -1847.053373 0.0329 MDMin: 7 17:03:18 -1847.054428 0.0269 MDMin: 8 17:03:20 -1847.055222 0.0176 MDMin: 9 17:03:21 -1847.055551 0.0219 MDMin: 10 17:03:22 -1847.055672 0.0134 MDMin: 11 17:03:24 -1847.055802 0.0099 MDMin: 12 17:03:26 -1847.055884 0.0088 MDMin: 13 17:03:28 -1847.055958 0.0067 MDMin: 14 17:03:30 -1847.056009 0.0076 MDMin: 15 17:03:33 -1847.056031 0.0047 MDMin: 16 17:03:35 -1847.056046 0.0042 MDMin: 17 17:03:36 -1847.056064 0.0035 MDMin: 18 17:03:38 -1847.056078 0.0055 MDMin: 19 17:03:39 -1847.056086 0.0047 MDMin: 20 17:03:40 -1847.056090 0.0023 MDMin: 21 17:03:42 -1847.056095 0.0023 MDMin: 22 17:03:44 -1847.056100 0.0018 MDMin: 23 17:03:45 -1847.056105 0.0022 MDMin: 24 17:03:47 -1847.056107 0.0031 MDMin: 25 17:03:48 -1847.056107 0.0018 MDMin: 26 17:03:50 -1847.056108 0.0009 Optimization terminated successfully. Current function value: 1847.055561 Iterations: 16 Function evaluations: 32 Formation Energy: 1.697782460725648 Migration Energy: 0.3270301600239236 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:03:59 -2936.427481 0.8551 MDMin: 1 17:04:03 -2936.525990 0.6206 MDMin: 2 17:04:05 -2936.674439 0.2690 MDMin: 3 17:04:06 -2936.746197 0.1202 MDMin: 4 17:04:09 -2936.761998 0.0896 MDMin: 5 17:04:10 -2936.765128 0.0629 MDMin: 6 17:04:12 -2936.767941 0.0329 MDMin: 7 17:04:14 -2936.769003 0.0270 MDMin: 8 17:04:17 -2936.769836 0.0178 MDMin: 9 17:04:18 -2936.770222 0.0224 MDMin: 10 17:04:20 -2936.770380 0.0127 MDMin: 11 17:04:21 -2936.770529 0.0095 MDMin: 12 17:04:24 -2936.770640 0.0083 MDMin: 13 17:04:25 -2936.770721 0.0061 MDMin: 14 17:04:26 -2936.770768 0.0055 MDMin: 15 17:04:27 -2936.770799 0.0046 MDMin: 16 17:04:28 -2936.770826 0.0039 MDMin: 17 17:04:30 -2936.770850 0.0051 MDMin: 18 17:04:31 -2936.770866 0.0056 MDMin: 19 17:04:33 -2936.770875 0.0026 MDMin: 20 17:04:34 -2936.770885 0.0026 MDMin: 21 17:04:35 -2936.770894 0.0031 MDMin: 22 17:04:37 -2936.770901 0.0041 MDMin: 23 17:04:39 -2936.770905 0.0022 MDMin: 24 17:04:41 -2936.770909 0.0014 MDMin: 25 17:04:43 -2936.770914 0.0017 MDMin: 26 17:04:44 -2936.770917 0.0026 MDMin: 27 17:04:45 -2936.770919 0.0024 MDMin: 28 17:04:46 -2936.770920 0.0009 Optimization terminated successfully. Current function value: 2936.770392 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6968905679336785 Migration Energy: 0.32635067862656797 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3290921040011199, 1.7000547978218492] [6, 0.3270301600239236, 1.697782460725648] [7, 0.32635067862656797, 1.6968905679336785] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3290921040011199, 0.3270301600239236] Fitting Results: (array([0.32419782, 0.61178558]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.3270301600239236, 0.32635067862656797] Fitting Results: (array([0.32519503, 0.39638912]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.3290921040011199, 0.3270301600239236, 0.32635067862656797] Fitting Results: (array([0.32464486, 0.54926374]), array([3.85703751e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7000547978218492, 1.697782460725648] Fitting Results: (array([1.69466112, 0.67420991]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.697782460725648, 1.6968905679336785] Fitting Results: (array([1.69537365, 0.52030357]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7000547978218492, 1.697782460725648, 1.6968905679336785] Fitting Results: (array([1.69498054, 0.62953644]), array([1.9691997e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3251950252263411, 0.0005501608780730249] Vacancy Formation Energy: [1.6953736479095418, 0.0003931041720148798] 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" 0.3251950252263411 "source-unit" "eV" "source-std-uncert-value" 0.0005501608780730249 } "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" [ "bcc" ] } "host-a" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645777106285 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 1.6953736479095418 "source-unit" "eV" "source-std-uncert-value" 0.0003931041720148798 } "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" [ "bcc" ] } "host-a" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645777106285 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.580419367605298 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645777106285 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645777106285 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]