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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 bcc [2.867570169270039] 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 17:02:30 -1063.209769 0.8820 MDMin: 1 17:02:32 -1063.309097 0.6676 MDMin: 2 17:02:33 -1063.459134 0.2504 MDMin: 3 17:02:35 -1063.536818 0.1318 MDMin: 4 17:02:36 -1063.564508 0.1222 MDMin: 5 17:02:39 -1063.570052 0.0490 MDMin: 6 17:02:41 -1063.571912 0.0375 MDMin: 7 17:02:43 -1063.573745 0.0287 MDMin: 8 17:02:45 -1063.575027 0.0503 MDMin: 9 17:02:47 -1063.575294 0.0259 MDMin: 10 17:02:49 -1063.575440 0.0141 MDMin: 11 17:02:51 -1063.575657 0.0117 MDMin: 12 17:02:53 -1063.575872 0.0131 MDMin: 13 17:02:55 -1063.575986 0.0290 MDMin: 14 17:02:57 -1063.575998 0.0138 MDMin: 15 17:02:59 -1063.576033 0.0108 MDMin: 16 17:03:01 -1063.576048 0.0050 MDMin: 17 17:03:02 -1063.576071 0.0044 MDMin: 18 17:03:05 -1063.576098 0.0034 MDMin: 19 17:03:06 -1063.576119 0.0076 MDMin: 20 17:03:08 -1063.576124 0.0040 MDMin: 21 17:03:10 -1063.576126 0.0021 MDMin: 22 17:03:11 -1063.576129 0.0019 MDMin: 23 17:03:13 -1063.576135 0.0017 MDMin: 24 17:03:15 -1063.576139 0.0035 MDMin: 25 17:03:17 -1063.576141 0.0021 MDMin: 26 17:03:19 -1063.576142 0.0012 MDMin: 27 17:03:20 -1063.576144 0.0011 MDMin: 28 17:03:22 -1063.576146 0.0010 MDMin: 29 17:03:25 -1063.576149 0.0011 MDMin: 30 17:03:27 -1063.576152 0.0031 MDMin: 31 17:03:29 -1063.576152 0.0016 MDMin: 32 17:03:31 -1063.576153 0.0011 MDMin: 33 17:03:33 -1063.576154 0.0008 Optimization terminated successfully. Current function value: 1063.574746 Iterations: 15 Function evaluations: 30 Formation Energy: 1.530272654802502 Migration Energy: 0.6148810100078208 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:03:42 -1842.172639 0.8830 MDMin: 1 17:03:45 -1842.272207 0.6679 MDMin: 2 17:03:47 -1842.422345 0.2508 MDMin: 3 17:03:50 -1842.500268 0.1321 MDMin: 4 17:03:52 -1842.528318 0.1223 MDMin: 5 17:03:53 -1842.533976 0.0525 MDMin: 6 17:03:55 -1842.535748 0.0377 MDMin: 7 17:03:57 -1842.537701 0.0287 MDMin: 8 17:04:00 -1842.539243 0.0447 MDMin: 9 17:04:02 -1842.539710 0.0489 MDMin: 10 17:04:04 -1842.539785 0.0251 MDMin: 11 17:04:07 -1842.540003 0.0227 MDMin: 12 17:04:09 -1842.540152 0.0113 MDMin: 13 17:04:12 -1842.540305 0.0097 MDMin: 14 17:04:15 -1842.540440 0.0163 MDMin: 15 17:04:18 -1842.540514 0.0152 MDMin: 16 17:04:20 -1842.540549 0.0063 MDMin: 17 17:04:22 -1842.540598 0.0056 MDMin: 18 17:04:24 -1842.540650 0.0082 MDMin: 19 17:04:26 -1842.540688 0.0122 MDMin: 20 17:04:28 -1842.540697 0.0037 MDMin: 21 17:04:31 -1842.540715 0.0032 MDMin: 22 17:04:34 -1842.540738 0.0028 MDMin: 23 17:04:35 -1842.540756 0.0079 MDMin: 24 17:04:37 -1842.540762 0.0032 MDMin: 25 17:04:37 -1842.540765 0.0019 MDMin: 26 17:04:39 -1842.540771 0.0016 MDMin: 27 17:04:42 -1842.540778 0.0017 MDMin: 28 17:04:43 -1842.540786 0.0027 MDMin: 29 17:04:44 -1842.540792 0.0060 MDMin: 30 17:04:45 -1842.540793 0.0031 MDMin: 31 17:04:46 -1842.540795 0.0028 MDMin: 32 17:04:47 -1842.540795 0.0012 MDMin: 33 17:04:49 -1842.540797 0.0009 Optimization terminated successfully. Current function value: 1842.539403 Iterations: 15 Function evaluations: 30 Formation Energy: 1.527570554203976 Migration Energy: 0.6128532354837262 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:05:02 -2929.293933 0.8833 MDMin: 1 17:05:04 -2929.393599 0.6679 MDMin: 2 17:05:06 -2929.543775 0.2508 MDMin: 3 17:05:07 -2929.621685 0.1320 MDMin: 4 17:05:09 -2929.649734 0.1228 MDMin: 5 17:05:12 -2929.655298 0.0516 MDMin: 6 17:05:13 -2929.657086 0.0375 MDMin: 7 17:05:15 -2929.659054 0.0286 MDMin: 8 17:05:17 -2929.660623 0.0456 MDMin: 9 17:05:19 -2929.661116 0.0496 MDMin: 10 17:05:20 -2929.661197 0.0255 MDMin: 11 17:05:22 -2929.661438 0.0228 MDMin: 12 17:05:24 -2929.661612 0.0121 MDMin: 13 17:05:26 -2929.661788 0.0110 MDMin: 14 17:05:27 -2929.661939 0.0173 MDMin: 15 17:05:28 -2929.662029 0.0156 MDMin: 16 17:05:29 -2929.662081 0.0067 MDMin: 17 17:05:31 -2929.662143 0.0057 MDMin: 18 17:05:32 -2929.662208 0.0097 MDMin: 19 17:05:34 -2929.662253 0.0121 MDMin: 20 17:05:35 -2929.662272 0.0039 MDMin: 21 17:05:37 -2929.662298 0.0037 MDMin: 22 17:05:39 -2929.662331 0.0046 MDMin: 23 17:05:41 -2929.662362 0.0087 MDMin: 24 17:05:42 -2929.662374 0.0059 MDMin: 25 17:05:44 -2929.662380 0.0023 MDMin: 26 17:05:46 -2929.662391 0.0021 MDMin: 27 17:05:47 -2929.662407 0.0019 MDMin: 28 17:05:48 -2929.662424 0.0026 MDMin: 29 17:05:50 -2929.662438 0.0087 MDMin: 30 17:05:52 -2929.662440 0.0028 MDMin: 31 17:05:53 -2929.662444 0.0032 MDMin: 32 17:05:55 -2929.662447 0.0017 MDMin: 33 17:05:57 -2929.662450 0.0013 MDMin: 34 17:05:59 -2929.662454 0.0015 MDMin: 35 17:06:01 -2929.662458 0.0024 MDMin: 36 17:06:03 -2929.662461 0.0021 MDMin: 37 17:06:04 -2929.662462 0.0009 Optimization terminated successfully. Current function value: 2929.661068 Iterations: 15 Function evaluations: 30 Formation Energy: 1.526604244379996 Migration Energy: 0.612051821089608 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6148810100078208, 1.530272654802502] [6, 0.6128532354837262, 1.527570554203976] [7, 0.612051821089608, 1.526604244379996] [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: [0.6148810100078208, 0.6128532354837262] Fitting Results: (array([0.61006783, 0.60164739]), 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: [0.6128532354837262, 0.612051821089608] Fitting Results: (array([0.61068879, 0.46752118]), 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: [0.6148810100078208, 0.6128532354837262, 0.612051821089608] Fitting Results: (array([0.6103462 , 0.56271538]), array([1.49556067e-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: [1.530272654802502, 1.527570554203976] Fitting Results: (array([1.52385888, 0.80172216]), 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: [1.527570554203976, 1.526604244379996] Fitting Results: (array([1.52496076, 0.56371624]), 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: [1.530272654802502, 1.527570554203976, 1.526604244379996] Fitting Results: (array([1.52435285, 0.73263761]), array([4.70925549e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6106887855846512, 0.000342582197584429] Vacancy Formation Energy: [1.5249607568053536, 0.000607909456549649] 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" 0.6106887855846512 "source-unit" "eV" "source-std-uncert-value" 0.000342582197584429 } "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" 2.867570169270039 "source-unit" "angstrom" } "host-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-c" { "source-value" 2.867570169270039 "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" 1.5249607568053536 "source-unit" "eV" "source-std-uncert-value" 0.000607909456549649 } "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" 2.867570169270039 "source-unit" "angstrom" } "host-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "host-c" { "source-value" 2.867570169270039 "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" -8.559999194369654 "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" 2.867570169270039 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.867570169270039 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.867570169270039 "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" ] } } ]