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_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 fcc [4.03330184519291] 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 16:35:55 -857.485834 1.1416 MDMin: 1 16:35:56 -857.584159 0.9257 MDMin: 2 16:35:57 -857.752455 0.4298 MDMin: 3 16:35:57 -857.834714 0.1171 MDMin: 4 16:35:58 -857.859325 0.0993 MDMin: 5 16:35:58 -857.865592 0.0637 MDMin: 6 16:36:00 -857.868493 0.0283 MDMin: 7 16:36:01 -857.870484 0.0226 MDMin: 8 16:36:02 -857.872351 0.0171 MDMin: 9 16:36:04 -857.873974 0.0184 MDMin: 10 16:36:05 -857.874996 0.0493 MDMin: 11 16:36:06 -857.875221 0.0122 MDMin: 12 16:36:07 -857.875494 0.0091 MDMin: 13 16:36:09 -857.875765 0.0088 MDMin: 14 16:36:10 -857.876014 0.0113 MDMin: 15 16:36:12 -857.876166 0.0113 MDMin: 16 16:36:14 -857.876233 0.0053 MDMin: 17 16:36:15 -857.876326 0.0051 MDMin: 18 16:36:16 -857.876439 0.0047 MDMin: 19 16:36:17 -857.876557 0.0053 MDMin: 20 16:36:18 -857.876647 0.0099 MDMin: 21 16:36:19 -857.876672 0.0029 MDMin: 22 16:36:20 -857.876707 0.0029 MDMin: 23 16:36:21 -857.876751 0.0025 MDMin: 24 16:36:22 -857.876799 0.0027 MDMin: 25 16:36:24 -857.876840 0.0043 MDMin: 26 16:36:25 -857.876853 0.0020 MDMin: 27 16:36:26 -857.876865 0.0017 MDMin: 28 16:36:27 -857.876881 0.0016 MDMin: 29 16:36:28 -857.876901 0.0014 MDMin: 30 16:36:29 -857.876922 0.0014 MDMin: 31 16:36:29 -857.876936 0.0018 MDMin: 32 16:36:30 -857.876939 0.0012 MDMin: 33 16:36:31 -857.876946 0.0011 MDMin: 34 16:36:32 -857.876954 0.0010 Optimization terminated successfully. Current function value: 857.870362 Iterations: 16 Function evaluations: 32 Formation Energy: 0.677254924094882 Migration Energy: 0.7272811294648136 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:35 -1679.693832 1.1420 MDMin: 1 16:36:36 -1679.792243 0.9259 MDMin: 2 16:36:37 -1679.960634 0.4296 MDMin: 3 16:36:39 -1680.042870 0.1169 MDMin: 4 16:36:40 -1680.067472 0.0994 MDMin: 5 16:36:41 -1680.073794 0.0639 MDMin: 6 16:36:42 -1680.076758 0.0289 MDMin: 7 16:36:43 -1680.078802 0.0227 MDMin: 8 16:36:45 -1680.080745 0.0183 MDMin: 9 16:36:47 -1680.082457 0.0202 MDMin: 10 16:36:48 -1680.083577 0.0497 MDMin: 11 16:36:49 -1680.083838 0.0122 MDMin: 12 16:36:50 -1680.084149 0.0091 MDMin: 13 16:36:52 -1680.084488 0.0094 MDMin: 14 16:36:54 -1680.084826 0.0145 MDMin: 15 16:36:55 -1680.085060 0.0168 MDMin: 16 16:36:56 -1680.085154 0.0054 MDMin: 17 16:36:57 -1680.085283 0.0054 MDMin: 18 16:36:59 -1680.085446 0.0048 MDMin: 19 16:37:01 -1680.085626 0.0048 MDMin: 20 16:37:01 -1680.085790 0.0081 MDMin: 21 16:37:03 -1680.085861 0.0067 MDMin: 22 16:37:05 -1680.085893 0.0033 MDMin: 23 16:37:06 -1680.085949 0.0030 MDMin: 24 16:37:08 -1680.086022 0.0029 MDMin: 25 16:37:10 -1680.086105 0.0028 MDMin: 26 16:37:11 -1680.086188 0.0047 MDMin: 27 16:37:12 -1680.086236 0.0055 MDMin: 28 16:37:13 -1680.086244 0.0032 MDMin: 29 16:37:14 -1680.086265 0.0021 MDMin: 30 16:37:15 -1680.086291 0.0019 MDMin: 31 16:37:16 -1680.086322 0.0019 MDMin: 32 16:37:17 -1680.086356 0.0022 MDMin: 33 16:37:19 -1680.086383 0.0029 MDMin: 34 16:37:20 -1680.086396 0.0015 MDMin: 35 16:37:20 -1680.086409 0.0014 MDMin: 36 16:37:21 -1680.086425 0.0013 MDMin: 37 16:37:22 -1680.086445 0.0013 MDMin: 38 16:37:23 -1680.086464 0.0016 MDMin: 39 16:37:25 -1680.086477 0.0021 MDMin: 40 16:37:26 -1680.086482 0.0010 MDMin: 41 16:37:27 -1680.086490 0.0009 Optimization terminated successfully. Current function value: 1680.079869 Iterations: 16 Function evaluations: 32 Formation Energy: 0.6770401626367857 Migration Energy: 0.7261271987258624 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:30 -2906.265830 1.1437 MDMin: 1 16:37:32 -2906.364502 0.9271 MDMin: 2 16:37:33 -2906.533270 0.4298 MDMin: 3 16:37:35 -2906.615631 0.1170 MDMin: 4 16:37:36 -2906.640264 0.0996 MDMin: 5 16:37:37 -2906.646625 0.0638 MDMin: 6 16:37:39 -2906.649607 0.0289 MDMin: 7 16:37:41 -2906.651671 0.0227 MDMin: 8 16:37:43 -2906.653646 0.0185 MDMin: 9 16:37:44 -2906.655392 0.0210 MDMin: 10 16:37:46 -2906.656543 0.0502 MDMin: 11 16:37:47 -2906.656804 0.0127 MDMin: 12 16:37:48 -2906.657136 0.0093 MDMin: 13 16:37:50 -2906.657498 0.0094 MDMin: 14 16:37:51 -2906.657863 0.0137 MDMin: 15 16:37:52 -2906.658124 0.0152 MDMin: 16 16:37:53 -2906.658235 0.0061 MDMin: 17 16:37:53 -2906.658378 0.0054 MDMin: 18 16:37:55 -2906.658558 0.0053 MDMin: 19 16:37:55 -2906.658758 0.0057 MDMin: 20 16:37:56 -2906.658941 0.0118 MDMin: 21 16:37:57 -2906.659030 0.0081 MDMin: 22 16:37:57 -2906.659078 0.0034 MDMin: 23 16:37:58 -2906.659152 0.0033 MDMin: 24 16:38:00 -2906.659248 0.0031 MDMin: 25 16:38:01 -2906.659361 0.0031 MDMin: 26 16:38:02 -2906.659478 0.0045 MDMin: 27 16:38:04 -2906.659566 0.0073 MDMin: 28 16:38:05 -2906.659584 0.0029 MDMin: 29 16:38:05 -2906.659621 0.0024 MDMin: 30 16:38:06 -2906.659665 0.0023 MDMin: 31 16:38:07 -2906.659712 0.0023 MDMin: 32 16:38:08 -2906.659754 0.0027 MDMin: 33 16:38:09 -2906.659778 0.0020 MDMin: 34 16:38:10 -2906.659798 0.0017 MDMin: 35 16:38:11 -2906.659822 0.0016 MDMin: 36 16:38:12 -2906.659850 0.0016 MDMin: 37 16:38:13 -2906.659880 0.0018 MDMin: 38 16:38:14 -2906.659904 0.0021 MDMin: 39 16:38:15 -2906.659916 0.0013 MDMin: 40 16:38:15 -2906.659930 0.0012 MDMin: 41 16:38:16 -2906.659947 0.0012 MDMin: 42 16:38:17 -2906.659968 0.0011 MDMin: 43 16:38:18 -2906.659990 0.0013 MDMin: 44 16:38:19 -2906.660003 0.0012 MDMin: 45 16:38:19 -2906.660009 0.0009 Optimization terminated successfully. Current function value: 2906.653368 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6769494110817504 Migration Energy: 0.7255149240136234 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7272811294648136, 0.677254924094882] [5, 0.7261271987258624, 0.6770401626367857] [6, 0.7255149240136234, 0.6769494110817504] [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: [0.7272811294648136, 0.7261271987258624] Fitting Results: (array([0.72491652, 0.15133518]), 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: [0.7261271987258624, 0.7255149240136234] Fitting Results: (array([0.72467389, 0.18166393]), 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: [0.7272811294648136, 0.7261271987258624, 0.7255149240136234] Fitting Results: (array([0.72480981, 0.15904772]), array([3.19066393e-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: [0.677254924094882, 0.6770401626367857] Fitting Results: (array([0.67681484, 0.02816544]), 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: [0.6770401626367857, 0.6769494110817504] Fitting Results: (array([0.67682475, 0.02692629]), 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: [0.677254924094882, 0.6770401626367857, 0.6769494110817504] Fitting Results: (array([0.6768192 , 0.02785032]), array([5.32624324e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7246738873209874, 0.00013591863877970844] Vacancy Formation Energy: [0.6768247523523065, 5.553272470981696e-06] 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" 0.7246738873209874 "source-unit" "eV" "source-std-uncert-value" 0.00013591863877970844 } "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" 4.03330184519291 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330184519291 "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" 0.6768247523523065 "source-unit" "eV" "source-std-uncert-value" 5.553272470981696e-06 } "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" 4.03330184519291 "source-unit" "angstrom" } "host-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "host-c" { "source-value" 4.03330184519291 "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" -13.478821933432585 "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" 4.03330184519291 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03330184519291 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03330184519291 "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" ] } } ]