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: Mg EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 hcp [3.19628573267837, 5.219512744799922] 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 15:16:55 -384.468004 0.961161 MDMin: 1 15:16:55 -384.538452 0.841265 MDMin: 2 15:16:56 -384.686417 0.542010 MDMin: 3 15:16:56 -384.798629 0.207729 MDMin: 4 15:16:57 -384.849048 0.070099 MDMin: 5 15:16:57 -384.868218 0.055089 MDMin: 6 15:16:58 -384.874008 0.041794 MDMin: 7 15:16:59 -384.876316 0.021482 MDMin: 8 15:16:59 -384.877895 0.015341 MDMin: 9 15:17:00 -384.879398 0.013720 MDMin: 10 15:17:00 -384.880810 0.011037 MDMin: 11 15:17:01 -384.882062 0.010258 MDMin: 12 15:17:01 -384.883068 0.018722 MDMin: 13 15:17:02 -384.883626 0.047866 MDMin: 14 15:17:02 -384.883660 0.039583 MDMin: 15 15:17:03 -384.883748 0.018296 MDMin: 16 15:17:03 -384.883893 0.006328 MDMin: 17 15:17:04 -384.884057 0.005389 MDMin: 18 15:17:05 -384.884243 0.004853 MDMin: 19 15:17:05 -384.884440 0.004887 MDMin: 20 15:17:06 -384.884651 0.005873 MDMin: 21 15:17:06 -384.884843 0.010937 MDMin: 22 15:17:07 -384.884964 0.014673 MDMin: 23 15:17:07 -384.885010 0.003295 MDMin: 24 15:17:08 -384.885075 0.002969 MDMin: 25 15:17:08 -384.885152 0.002807 MDMin: 26 15:17:09 -384.885244 0.002651 MDMin: 27 15:17:09 -384.885343 0.002465 MDMin: 28 15:17:10 -384.885450 0.002310 MDMin: 29 15:17:10 -384.885560 0.003983 MDMin: 30 15:17:11 -384.885661 0.013385 MDMin: 31 15:17:11 -384.885713 0.016431 MDMin: 32 15:17:12 -384.885723 0.008791 MDMin: 33 15:17:12 -384.885743 0.001715 MDMin: 34 15:17:13 -384.885770 0.001648 MDMin: 35 15:17:13 -384.885805 0.001573 MDMin: 36 15:17:14 -384.885845 0.001495 MDMin: 37 15:17:14 -384.885892 0.001413 MDMin: 38 15:17:15 -384.885942 0.001455 MDMin: 39 15:17:15 -384.885995 0.002194 MDMin: 40 15:17:16 -384.886047 0.006748 MDMin: 41 15:17:16 -384.886086 0.013698 MDMin: 42 15:17:17 -384.886096 0.003638 MDMin: 43 15:17:17 -384.886112 0.001360 MDMin: 44 15:17:18 -384.886130 0.001099 MDMin: 45 15:17:18 -384.886152 0.001036 MDMin: 46 15:17:19 -384.886176 0.001491 MDMin: 47 15:17:19 -384.886202 0.002259 MDMin: 48 15:17:20 -384.886229 0.004814 MDMin: 49 15:17:20 -384.886251 0.007249 MDMin: 50 15:17:21 -384.886262 0.002823 MDMin: 51 15:17:22 -384.886272 0.001007 MDMin: 52 15:17:22 -384.886284 0.000858 Optimization terminated successfully. Current function value: 384.884022 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6499723422824104 Migration Energy: 0.4169504686393566 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:17:28 -666.568449 0.961327 MDMin: 1 15:17:28 -666.638936 0.841312 MDMin: 2 15:17:29 -666.786922 0.541748 MDMin: 3 15:17:29 -666.898997 0.207096 MDMin: 4 15:17:30 -666.949120 0.067865 MDMin: 5 15:17:30 -666.967922 0.054861 MDMin: 6 15:17:31 -666.973306 0.042854 MDMin: 7 15:17:31 -666.975336 0.021088 MDMin: 8 15:17:32 -666.976793 0.014993 MDMin: 9 15:17:32 -666.978180 0.013203 MDMin: 10 15:17:33 -666.979525 0.010618 MDMin: 11 15:17:33 -666.980770 0.009078 MDMin: 12 15:17:34 -666.981838 0.012670 MDMin: 13 15:17:34 -666.982670 0.034625 MDMin: 14 15:17:35 -666.982922 0.017224 MDMin: 15 15:17:35 -666.982998 0.009093 MDMin: 16 15:17:36 -666.983122 0.005055 MDMin: 17 15:17:36 -666.983277 0.004760 MDMin: 18 15:17:37 -666.983458 0.004410 MDMin: 19 15:17:37 -666.983664 0.004189 MDMin: 20 15:17:38 -666.983879 0.003797 MDMin: 21 15:17:38 -666.984097 0.004746 MDMin: 22 15:17:39 -666.984309 0.015920 MDMin: 23 15:17:39 -666.984427 0.029010 MDMin: 24 15:17:40 -666.984443 0.017536 MDMin: 25 15:17:41 -666.984477 0.002928 MDMin: 26 15:17:41 -666.984526 0.002725 MDMin: 27 15:17:42 -666.984589 0.002574 MDMin: 28 15:17:42 -666.984659 0.002440 MDMin: 29 15:17:43 -666.984740 0.002303 MDMin: 30 15:17:43 -666.984824 0.003210 MDMin: 31 15:17:44 -666.984910 0.008477 MDMin: 32 15:17:44 -666.984980 0.018698 MDMin: 33 15:17:45 -666.985002 0.002449 MDMin: 34 15:17:45 -666.985027 0.001685 MDMin: 35 15:17:46 -666.985059 0.001651 MDMin: 36 15:17:46 -666.985096 0.001538 MDMin: 37 15:17:47 -666.985138 0.001500 MDMin: 38 15:17:47 -666.985183 0.001678 MDMin: 39 15:17:48 -666.985231 0.003758 MDMin: 40 15:17:48 -666.985276 0.008976 MDMin: 41 15:17:49 -666.985307 0.012752 MDMin: 42 15:17:49 -666.985316 0.002690 MDMin: 43 15:17:50 -666.985331 0.001090 MDMin: 44 15:17:50 -666.985348 0.001046 MDMin: 45 15:17:51 -666.985370 0.000966 Optimization terminated successfully. Current function value: 666.983108 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6497965617380714 Migration Energy: 0.41873108579216023 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:17:56 -1060.267520 0.964094 MDMin: 1 15:17:57 -1060.338386 0.843502 MDMin: 2 15:17:57 -1060.487067 0.542677 MDMin: 3 15:17:58 -1060.599517 0.207015 MDMin: 4 15:17:58 -1060.649775 0.067850 MDMin: 5 15:17:59 -1060.668558 0.054897 MDMin: 6 15:17:59 -1060.673819 0.042822 MDMin: 7 15:18:00 -1060.675741 0.021888 MDMin: 8 15:18:01 -1060.677139 0.014871 MDMin: 9 15:18:01 -1060.678456 0.012976 MDMin: 10 15:18:02 -1060.679740 0.010519 MDMin: 11 15:18:02 -1060.680936 0.008761 MDMin: 12 15:18:03 -1060.681976 0.011088 MDMin: 13 15:18:03 -1060.682838 0.027490 MDMin: 14 15:18:04 -1060.683171 0.028332 MDMin: 15 15:18:04 -1060.683199 0.022996 MDMin: 16 15:18:05 -1060.683273 0.012169 MDMin: 17 15:18:05 -1060.683396 0.005333 MDMin: 18 15:18:06 -1060.683549 0.004599 MDMin: 19 15:18:07 -1060.683734 0.004229 MDMin: 20 15:18:07 -1060.683937 0.004108 MDMin: 21 15:18:08 -1060.684151 0.003705 MDMin: 22 15:18:08 -1060.684378 0.005125 MDMin: 23 15:18:09 -1060.684586 0.016683 MDMin: 24 15:18:09 -1060.684712 0.029500 MDMin: 25 15:18:10 -1060.684733 0.014557 MDMin: 26 15:18:10 -1060.684775 0.002877 MDMin: 27 15:18:11 -1060.684829 0.002766 MDMin: 28 15:18:11 -1060.684899 0.002593 MDMin: 29 15:18:12 -1060.684975 0.002509 MDMin: 30 15:18:12 -1060.685064 0.002319 MDMin: 31 15:18:13 -1060.685155 0.002264 MDMin: 32 15:18:14 -1060.685252 0.003153 MDMin: 33 15:18:14 -1060.685346 0.008136 MDMin: 34 15:18:15 -1060.685415 0.018457 MDMin: 35 15:18:15 -1060.685430 0.005725 MDMin: 36 15:18:16 -1060.685454 0.001923 MDMin: 37 15:18:16 -1060.685481 0.001587 MDMin: 38 15:18:17 -1060.685514 0.001563 MDMin: 39 15:18:17 -1060.685550 0.001574 MDMin: 40 15:18:18 -1060.685590 0.002642 MDMin: 41 15:18:19 -1060.685629 0.005832 MDMin: 42 15:18:19 -1060.685661 0.009695 MDMin: 43 15:18:20 -1060.685676 0.002914 MDMin: 44 15:18:20 -1060.685690 0.001211 MDMin: 45 15:18:21 -1060.685707 0.001115 MDMin: 46 15:18:21 -1060.685728 0.001063 MDMin: 47 15:18:22 -1060.685751 0.001257 MDMin: 48 15:18:22 -1060.685776 0.002155 MDMin: 49 15:18:23 -1060.685801 0.004785 MDMin: 50 15:18:23 -1060.685823 0.008502 MDMin: 51 15:18:24 -1060.685834 0.003709 MDMin: 52 15:18:24 -1060.685843 0.001213 MDMin: 53 15:18:25 -1060.685854 0.000937 Optimization terminated successfully. Current function value: 1060.683585 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6496713543747319 Migration Energy: 0.4193437268490925 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4169504686393566, 0.6499723422824104] [6, 0.41873108579216023, 0.6497965617380714] [7, 0.4193437268490925, 0.6496713543747319] [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: [0.4169504686393566, 0.41873108579216023] Fitting Results: (array([ 0.42117699, -0.52831498]), 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: [0.41873108579216023, 0.4193437268490925] Fitting Results: (array([ 0.4203857 , -0.35739646]), 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: [0.4169504686393566, 0.41873108579216023, 0.4193437268490925] Fitting Results: (array([ 0.42082226, -0.47870349]), array([2.42859434e-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: [0.6499723422824104, 0.6497965617380714] Fitting Results: (array([0.6495551 , 0.05215467]), 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: [0.6497965617380714, 0.6496713543747319] Fitting Results: (array([0.6494584 , 0.07304223]), 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: [0.6499723422824104, 0.6497965617380714, 0.6496713543747319] Fitting Results: (array([0.64951175, 0.05821757]), array([3.62703932e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.4203856990404103, 0.00043655630224787023] Vacancy Formation Energy: [0.6494584032685796, 5.3350550463848734e-05] 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" 0.4203856990404103 "source-unit" "eV" "source-std-uncert-value" 0.00043655630224787023 } "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" [ "hcp" ] } "host-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.6494584032685796 "source-unit" "eV" "source-std-uncert-value" 5.3350550463848734e-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" [ "hcp" ] } "host-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "host-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.100007590727677 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.19628573267837 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.219512744799922 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } ]