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_Mendelev_Srolovitz_AlFe__MO_577453891941_004 fcc [4.03330186009] 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 03:44:52 -857.485796 1.1418 MDMin: 1 03:44:52 -857.584153 0.9259 MDMin: 2 03:44:52 -857.752500 0.4299 MDMin: 3 03:44:52 -857.834755 0.1171 MDMin: 4 03:44:52 -857.859339 0.0993 MDMin: 5 03:44:53 -857.865595 0.0636 MDMin: 6 03:44:53 -857.868494 0.0283 MDMin: 7 03:44:53 -857.870483 0.0226 MDMin: 8 03:44:53 -857.872352 0.0171 MDMin: 9 03:44:53 -857.873975 0.0186 MDMin: 10 03:44:53 -857.874994 0.0496 MDMin: 11 03:44:53 -857.875214 0.0128 MDMin: 12 03:44:54 -857.875489 0.0093 MDMin: 13 03:44:54 -857.875758 0.0096 MDMin: 14 03:44:54 -857.876003 0.0120 MDMin: 15 03:44:54 -857.876154 0.0122 MDMin: 16 03:44:54 -857.876226 0.0054 MDMin: 17 03:44:54 -857.876319 0.0051 MDMin: 18 03:44:55 -857.876431 0.0048 MDMin: 19 03:44:55 -857.876546 0.0064 MDMin: 20 03:44:55 -857.876627 0.0114 MDMin: 21 03:44:55 -857.876650 0.0032 MDMin: 22 03:44:55 -857.876689 0.0030 MDMin: 23 03:44:55 -857.876736 0.0028 MDMin: 24 03:44:55 -857.876788 0.0029 MDMin: 25 03:44:56 -857.876830 0.0048 MDMin: 26 03:44:56 -857.876842 0.0019 MDMin: 27 03:44:56 -857.876856 0.0017 MDMin: 28 03:44:56 -857.876875 0.0016 MDMin: 29 03:44:56 -857.876897 0.0015 MDMin: 30 03:44:57 -857.876918 0.0025 MDMin: 31 03:44:57 -857.876927 0.0019 MDMin: 32 03:44:57 -857.876931 0.0011 MDMin: 33 03:44:57 -857.876939 0.0011 MDMin: 34 03:44:57 -857.876949 0.0009 Optimization terminated successfully. Current function value: 857.870361 Iterations: 15 Function evaluations: 30 Formation Energy: 0.677247882224 Migration Energy: 0.727289089329 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 03:45:02 -1679.693579 1.1426 MDMin: 1 03:45:02 -1679.792079 0.9264 MDMin: 2 03:45:03 -1679.960624 0.4297 MDMin: 3 03:45:03 -1680.042863 0.1169 MDMin: 4 03:45:03 -1680.067470 0.0989 MDMin: 5 03:45:03 -1680.073838 0.0639 MDMin: 6 03:45:04 -1680.076884 0.0288 MDMin: 7 03:45:04 -1680.078926 0.0226 MDMin: 8 03:45:04 -1680.080864 0.0182 MDMin: 9 03:45:05 -1680.082568 0.0203 MDMin: 10 03:45:05 -1680.083682 0.0507 MDMin: 11 03:45:05 -1680.083961 0.0114 MDMin: 12 03:45:06 -1680.084259 0.0092 MDMin: 13 03:45:06 -1680.084586 0.0108 MDMin: 14 03:45:06 -1680.084913 0.0157 MDMin: 15 03:45:06 -1680.085137 0.0184 MDMin: 16 03:45:07 -1680.085229 0.0053 MDMin: 17 03:45:07 -1680.085358 0.0054 MDMin: 18 03:45:07 -1680.085521 0.0047 MDMin: 19 03:45:07 -1680.085702 0.0048 MDMin: 20 03:45:08 -1680.085872 0.0064 MDMin: 21 03:45:08 -1680.085952 0.0059 MDMin: 22 03:45:08 -1680.085976 0.0038 MDMin: 23 03:45:08 -1680.086026 0.0032 MDMin: 24 03:45:09 -1680.086089 0.0029 MDMin: 25 03:45:09 -1680.086161 0.0029 MDMin: 26 03:45:09 -1680.086230 0.0038 MDMin: 27 03:45:09 -1680.086269 0.0032 MDMin: 28 03:45:10 -1680.086286 0.0021 MDMin: 29 03:45:10 -1680.086314 0.0021 MDMin: 30 03:45:10 -1680.086350 0.0019 MDMin: 31 03:45:11 -1680.086392 0.0018 MDMin: 32 03:45:11 -1680.086436 0.0016 MDMin: 33 03:45:11 -1680.086474 0.0041 MDMin: 34 03:45:12 -1680.086480 0.0013 MDMin: 35 03:45:12 -1680.086493 0.0012 MDMin: 36 03:45:12 -1680.086508 0.0012 MDMin: 37 03:45:13 -1680.086525 0.0011 MDMin: 38 03:45:13 -1680.086542 0.0021 MDMin: 39 03:45:13 -1680.086549 0.0013 MDMin: 40 03:45:14 -1680.086553 0.0009 Optimization terminated successfully. Current function value: 1680.079883 Iterations: 15 Function evaluations: 30 Formation Energy: 0.677025840608 Migration Energy: 0.726127597242 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 03:45:20 -2906.265814 1.1439 MDMin: 1 03:45:20 -2906.364513 0.9272 MDMin: 2 03:45:20 -2906.533308 0.4299 MDMin: 3 03:45:21 -2906.615646 0.1170 MDMin: 4 03:45:22 -2906.640252 0.0996 MDMin: 5 03:45:22 -2906.646615 0.0637 MDMin: 6 03:45:23 -2906.649599 0.0288 MDMin: 7 03:45:23 -2906.651666 0.0227 MDMin: 8 03:45:24 -2906.653645 0.0186 MDMin: 9 03:45:24 -2906.655394 0.0214 MDMin: 10 03:45:25 -2906.656542 0.0508 MDMin: 11 03:45:25 -2906.656794 0.0133 MDMin: 12 03:45:26 -2906.657132 0.0097 MDMin: 13 03:45:26 -2906.657494 0.0095 MDMin: 14 03:45:26 -2906.657854 0.0125 MDMin: 15 03:45:27 -2906.658110 0.0153 MDMin: 16 03:45:28 -2906.658227 0.0062 MDMin: 17 03:45:28 -2906.658370 0.0058 MDMin: 18 03:45:28 -2906.658548 0.0061 MDMin: 19 03:45:29 -2906.658743 0.0078 MDMin: 20 03:45:29 -2906.658910 0.0151 MDMin: 21 03:45:30 -2906.658986 0.0079 MDMin: 22 03:45:30 -2906.659048 0.0037 MDMin: 23 03:45:31 -2906.659131 0.0036 MDMin: 24 03:45:31 -2906.659232 0.0035 MDMin: 25 03:45:31 -2906.659342 0.0065 MDMin: 26 03:45:32 -2906.659430 0.0095 MDMin: 27 03:45:33 -2906.659464 0.0029 MDMin: 28 03:45:33 -2906.659505 0.0026 MDMin: 29 03:45:34 -2906.659558 0.0025 MDMin: 30 03:45:35 -2906.659620 0.0024 MDMin: 31 03:45:35 -2906.659683 0.0039 MDMin: 32 03:45:36 -2906.659720 0.0037 MDMin: 33 03:45:36 -2906.659734 0.0019 MDMin: 34 03:45:36 -2906.659759 0.0018 MDMin: 35 03:45:37 -2906.659792 0.0017 MDMin: 36 03:45:37 -2906.659831 0.0018 MDMin: 37 03:45:38 -2906.659872 0.0021 MDMin: 38 03:45:38 -2906.659897 0.0031 MDMin: 39 03:45:38 -2906.659903 0.0016 MDMin: 40 03:45:39 -2906.659916 0.0014 MDMin: 41 03:45:40 -2906.659933 0.0013 MDMin: 42 03:45:40 -2906.659953 0.0013 MDMin: 43 03:45:41 -2906.659972 0.0014 MDMin: 44 03:45:41 -2906.659985 0.0013 MDMin: 45 03:45:42 -2906.659993 0.0011 MDMin: 46 03:45:42 -2906.660003 0.0010 MDMin: 47 03:45:42 -2906.660016 0.0010 Optimization terminated successfully. Current function value: 2906.653373 Iterations: 15 Function evaluations: 30 Formation Energy: 0.676923704566 Migration Energy: 0.725535134303 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7272890893286785, 0.6772478822236963] [5, 0.7261275972418844, 0.6770258406077119] [6, 0.7255351343032999, 0.6769237045659793] [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: [0.7272890893286785, 0.7261275972418844] Fitting Results: (array([0.72490898, 0.15232683]), 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: [0.7261275972418844, 0.7255351343032999] Fitting Results: (array([0.72472131, 0.17578571]), 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: [0.7272890893286785, 0.7261275972418844, 0.7255351343032999] Fitting Results: (array([0.72482644, 0.15829237]), array([1.90891475e-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: [0.6772478822236963, 0.6770258406077119] Fitting Results: (array([0.67679288, 0.02912021]), 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: [0.6770258406077119, 0.6769237045659793] Fitting Results: (array([0.67678341, 0.0303041 ]), 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: [0.6772478822236963, 0.6770258406077119, 0.6769237045659793] Fitting Results: (array([0.67678871, 0.02942127]), array([4.86176135e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7247213115854639, 0.00011125109639895454] Vacancy Formation Energy: [0.6767834078053576, 2.6276697344728786e-05] FIRE Uncertainty: 2.57354877249e-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" 0.7247213115854639 "source-unit" "eV" "source-std-uncert-value" 0.00011125109639895454 } "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" 4.03330186009 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330186009 "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" 0.6767834078053576 "source-unit" "eV" "source-std-uncert-value" 2.6276697344728786e-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" 4.03330186009 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330186009 "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" -13.478821933432338 "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" 4.03330186009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03330186009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03330186009 "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" ] } } ]