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 EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 bcc [2.865948021411896] 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 16:58:35 -1065.512835 0.7840 MDMin: 1 16:58:36 -1065.598747 0.5676 MDMin: 2 16:58:36 -1065.736671 0.3157 MDMin: 3 16:58:36 -1065.809443 0.1393 MDMin: 4 16:58:36 -1065.821345 0.1145 MDMin: 5 16:58:36 -1065.826339 0.0701 MDMin: 6 16:58:36 -1065.830054 0.0520 MDMin: 7 16:58:37 -1065.830694 0.0428 MDMin: 8 16:58:38 -1065.831220 0.0323 MDMin: 9 16:58:39 -1065.831608 0.0616 MDMin: 10 16:58:39 -1065.831679 0.0283 MDMin: 11 16:58:40 -1065.831728 0.0184 MDMin: 12 16:58:40 -1065.831801 0.0154 MDMin: 13 16:58:41 -1065.831871 0.0196 MDMin: 14 16:58:42 -1065.831901 0.0174 MDMin: 15 16:58:42 -1065.831910 0.0096 MDMin: 16 16:58:43 -1065.831933 0.0081 MDMin: 17 16:58:44 -1065.831954 0.0101 MDMin: 18 16:58:45 -1065.831963 0.0075 MDMin: 19 16:58:46 -1065.831967 0.0053 MDMin: 20 16:58:47 -1065.831976 0.0045 MDMin: 21 16:58:49 -1065.831985 0.0034 MDMin: 22 16:58:49 -1065.831993 0.0040 MDMin: 23 16:58:51 -1065.831994 0.0022 MDMin: 24 16:58:52 -1065.831996 0.0020 MDMin: 25 16:58:53 -1065.831998 0.0016 MDMin: 26 16:58:54 -1065.831999 0.0025 MDMin: 27 16:58:55 -1065.832000 0.0017 MDMin: 28 16:58:55 -1065.832000 0.0011 MDMin: 29 16:58:56 -1065.832001 0.0010 Optimization terminated successfully. Current function value: 1065.831974 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6741487098336165 Migration Energy: 0.7034465852655103 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:59:00 -1846.292698 0.7850 MDMin: 1 16:59:01 -1846.378764 0.5682 MDMin: 2 16:59:02 -1846.516867 0.3158 MDMin: 3 16:59:02 -1846.589708 0.1394 MDMin: 4 16:59:02 -1846.601587 0.1150 MDMin: 5 16:59:03 -1846.606626 0.0702 MDMin: 6 16:59:04 -1846.610452 0.0520 MDMin: 7 16:59:05 -1846.611177 0.0423 MDMin: 8 16:59:06 -1846.611799 0.0323 MDMin: 9 16:59:07 -1846.612276 0.0644 MDMin: 10 16:59:07 -1846.612383 0.0355 MDMin: 11 16:59:08 -1846.612449 0.0188 MDMin: 12 16:59:09 -1846.612557 0.0159 MDMin: 13 16:59:09 -1846.612671 0.0200 MDMin: 14 16:59:10 -1846.612729 0.0240 MDMin: 15 16:59:11 -1846.612744 0.0099 MDMin: 16 16:59:12 -1846.612783 0.0084 MDMin: 17 16:59:12 -1846.612816 0.0122 MDMin: 18 16:59:13 -1846.612832 0.0064 MDMin: 19 16:59:14 -1846.612846 0.0058 MDMin: 20 16:59:15 -1846.612863 0.0050 MDMin: 21 16:59:15 -1846.612880 0.0051 MDMin: 22 16:59:16 -1846.612888 0.0038 MDMin: 23 16:59:17 -1846.612893 0.0036 MDMin: 24 16:59:17 -1846.612901 0.0031 MDMin: 25 16:59:18 -1846.612910 0.0026 MDMin: 26 16:59:19 -1846.612916 0.0032 MDMin: 27 16:59:19 -1846.612918 0.0021 MDMin: 28 16:59:20 -1846.612921 0.0019 MDMin: 29 16:59:21 -1846.612926 0.0017 MDMin: 30 16:59:22 -1846.612928 0.0021 MDMin: 31 16:59:23 -1846.612929 0.0013 MDMin: 32 16:59:24 -1846.612930 0.0012 MDMin: 33 16:59:24 -1846.612932 0.0012 MDMin: 34 16:59:25 -1846.612933 0.0012 MDMin: 35 16:59:26 -1846.612934 0.0009 Optimization terminated successfully. Current function value: 1846.612884 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6739009186037492 Migration Energy: 0.7024690822950106 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:28 -2935.952619 0.7865 MDMin: 1 16:59:29 -2936.038845 0.5690 MDMin: 2 16:59:30 -2936.177053 0.3152 MDMin: 3 16:59:31 -2936.249769 0.1389 MDMin: 4 16:59:31 -2936.261360 0.1161 MDMin: 5 16:59:32 -2936.266468 0.0709 MDMin: 6 16:59:32 -2936.270309 0.0516 MDMin: 7 16:59:33 -2936.271017 0.0422 MDMin: 8 16:59:34 -2936.271639 0.0322 MDMin: 9 16:59:34 -2936.272151 0.0595 MDMin: 10 16:59:36 -2936.272283 0.0477 MDMin: 11 16:59:37 -2936.272333 0.0186 MDMin: 12 16:59:38 -2936.272456 0.0157 MDMin: 13 16:59:38 -2936.272577 0.0248 MDMin: 14 16:59:39 -2936.272641 0.0247 MDMin: 15 16:59:40 -2936.272668 0.0101 MDMin: 16 16:59:40 -2936.272718 0.0087 MDMin: 17 16:59:41 -2936.272778 0.0088 MDMin: 18 16:59:42 -2936.272821 0.0154 MDMin: 19 16:59:42 -2936.272832 0.0054 MDMin: 20 16:59:42 -2936.272854 0.0047 MDMin: 21 16:59:43 -2936.272881 0.0065 MDMin: 22 16:59:44 -2936.272899 0.0117 MDMin: 23 16:59:44 -2936.272904 0.0031 MDMin: 24 16:59:45 -2936.272914 0.0027 MDMin: 25 16:59:45 -2936.272927 0.0042 MDMin: 26 16:59:46 -2936.272936 0.0077 MDMin: 27 16:59:47 -2936.272939 0.0019 MDMin: 28 16:59:48 -2936.272944 0.0017 MDMin: 29 16:59:49 -2936.272951 0.0022 MDMin: 30 16:59:49 -2936.272957 0.0050 MDMin: 31 16:59:50 -2936.272959 0.0012 MDMin: 32 16:59:51 -2936.272961 0.0011 MDMin: 33 16:59:52 -2936.272963 0.0011 MDMin: 34 16:59:53 -2936.272966 0.0023 MDMin: 35 16:59:54 -2936.272968 0.0021 MDMin: 36 16:59:55 -2936.272968 0.0007 Optimization terminated successfully. Current function value: 2936.272926 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6737937046386833 Migration Energy: 0.7020950990126948 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7034465852655103, 1.6741487098336165] [6, 0.7024690822950106, 1.6739009186037492] [7, 0.7020950990126948, 1.6737937046386833] [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: [0.7034465852655103, 0.7024690822950106] Fitting Results: (array([0.70112636, 0.29002835]), 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: [0.7024690822950106, 0.7020950990126948] Fitting Results: (array([0.70145903, 0.21817066]), 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: [0.7034465852655103, 0.7024690822950106, 0.7020950990126948] Fitting Results: (array([0.7012755 , 0.26917065]), array([4.29262876e-09]), 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: [1.6741487098336165, 1.6739009186037492] Fitting Results: (array([1.67356055, 0.07352047]), 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: [1.6739009186037492, 1.6737937046386833] Fitting Results: (array([1.67361136, 0.06254542]), 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: [1.6741487098336165, 1.6739009186037492, 1.6737937046386833] Fitting Results: (array([1.67358332, 0.07033481]), array([1.0013599e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7014590329577326, 0.0001835373423062503] Vacancy Formation Energy: [1.6736113564776258, 2.8032244436593245e-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" 0.7014590329577326 "source-unit" "eV" "source-std-uncert-value" 0.0001835373423062503 } "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" 2.865948021411896 "source-unit" "angstrom" } "host-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-c" { "source-value" 2.865948021411896 "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" 1.6736113564776258 "source-unit" "eV" "source-std-uncert-value" 2.8032244436593245e-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" [ "bcc" ] } "host-a" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "host-c" { "source-value" 2.865948021411896 "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" -8.579996539144044 "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" 2.865948021411896 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865948021411896 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865948021411896 "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" ] } } ]