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_2004NISTretabulation_Fe__MO_681088298208_000 bcc [2.865952417254448] 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 16:58:28 -1065.512857 0.7837 MDMin: 1 16:58:29 -1065.598744 0.5674 MDMin: 2 16:58:30 -1065.736652 0.3157 MDMin: 3 16:58:30 -1065.809450 0.1393 MDMin: 4 16:58:31 -1065.821386 0.1145 MDMin: 5 16:58:31 -1065.826352 0.0715 MDMin: 6 16:58:31 -1065.830052 0.0518 MDMin: 7 16:58:31 -1065.830689 0.0425 MDMin: 8 16:58:31 -1065.831213 0.0325 MDMin: 9 16:58:31 -1065.831600 0.0548 MDMin: 10 16:58:32 -1065.831672 0.0270 MDMin: 11 16:58:32 -1065.831721 0.0182 MDMin: 12 16:58:32 -1065.831794 0.0152 MDMin: 13 16:58:32 -1065.831864 0.0194 MDMin: 14 16:58:32 -1065.831893 0.0165 MDMin: 15 16:58:32 -1065.831902 0.0096 MDMin: 16 16:58:32 -1065.831925 0.0080 MDMin: 17 16:58:32 -1065.831946 0.0096 MDMin: 18 16:58:32 -1065.831956 0.0085 MDMin: 19 16:58:32 -1065.831959 0.0052 MDMin: 20 16:58:32 -1065.831967 0.0044 MDMin: 21 16:58:33 -1065.831976 0.0034 MDMin: 22 16:58:33 -1065.831983 0.0091 MDMin: 23 16:58:33 -1065.831984 0.0024 MDMin: 24 16:58:33 -1065.831986 0.0035 MDMin: 25 16:58:33 -1065.831987 0.0022 MDMin: 26 16:58:33 -1065.831988 0.0017 MDMin: 27 16:58:33 -1065.831989 0.0015 MDMin: 28 16:58:33 -1065.831990 0.0019 MDMin: 29 16:58:34 -1065.831991 0.0017 MDMin: 30 16:58:34 -1065.831991 0.0010 MDMin: 31 16:58:34 -1065.831992 0.0009 Optimization terminated successfully. Current function value: 1065.831925 Iterations: 15 Function evaluations: 30 Formation Energy: 1.674112030663082 Migration Energy: 0.7034718657969279 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:58:35 -1846.292684 0.7847 MDMin: 1 16:58:36 -1846.378724 0.5680 MDMin: 2 16:58:37 -1846.516809 0.3158 MDMin: 3 16:58:38 -1846.589672 0.1394 MDMin: 4 16:58:38 -1846.601590 0.1150 MDMin: 5 16:58:39 -1846.606600 0.0715 MDMin: 6 16:58:40 -1846.610411 0.0517 MDMin: 7 16:58:41 -1846.611133 0.0421 MDMin: 8 16:58:41 -1846.611754 0.0324 MDMin: 9 16:58:42 -1846.612232 0.0579 MDMin: 10 16:58:43 -1846.612341 0.0337 MDMin: 11 16:58:44 -1846.612408 0.0186 MDMin: 12 16:58:45 -1846.612517 0.0157 MDMin: 13 16:58:45 -1846.612630 0.0202 MDMin: 14 16:58:46 -1846.612687 0.0229 MDMin: 15 16:58:47 -1846.612702 0.0099 MDMin: 16 16:58:48 -1846.612741 0.0084 MDMin: 17 16:58:48 -1846.612775 0.0121 MDMin: 18 16:58:49 -1846.612792 0.0073 MDMin: 19 16:58:50 -1846.612805 0.0058 MDMin: 20 16:58:51 -1846.612822 0.0050 MDMin: 21 16:58:52 -1846.612839 0.0044 MDMin: 22 16:58:53 -1846.612848 0.0042 MDMin: 23 16:58:54 -1846.612852 0.0034 MDMin: 24 16:58:55 -1846.612859 0.0030 MDMin: 25 16:58:56 -1846.612869 0.0024 MDMin: 26 16:58:57 -1846.612879 0.0055 MDMin: 27 16:58:57 -1846.612881 0.0054 MDMin: 28 16:58:58 -1846.612882 0.0025 MDMin: 29 16:58:58 -1846.612884 0.0020 MDMin: 30 16:58:59 -1846.612886 0.0015 MDMin: 31 16:59:00 -1846.612887 0.0012 MDMin: 32 16:59:01 -1846.612889 0.0012 MDMin: 33 16:59:02 -1846.612890 0.0011 MDMin: 34 16:59:02 -1846.612891 0.0009 Optimization terminated successfully. Current function value: 1846.612841 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6738625533851064 Migration Energy: 0.7024454186441744 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:06 -2935.952502 0.7864 MDMin: 1 16:59:07 -2936.038730 0.5690 MDMin: 2 16:59:08 -2936.176941 0.3152 MDMin: 3 16:59:08 -2936.249676 0.1390 MDMin: 4 16:59:09 -2936.261307 0.1163 MDMin: 5 16:59:10 -2936.266385 0.0715 MDMin: 6 16:59:11 -2936.270211 0.0514 MDMin: 7 16:59:12 -2936.270915 0.0421 MDMin: 8 16:59:12 -2936.271537 0.0322 MDMin: 9 16:59:13 -2936.272049 0.0550 MDMin: 10 16:59:14 -2936.272183 0.0449 MDMin: 11 16:59:15 -2936.272234 0.0184 MDMin: 12 16:59:16 -2936.272357 0.0156 MDMin: 13 16:59:16 -2936.272480 0.0229 MDMin: 14 16:59:17 -2936.272546 0.0219 MDMin: 15 16:59:18 -2936.272573 0.0101 MDMin: 16 16:59:19 -2936.272622 0.0087 MDMin: 17 16:59:20 -2936.272680 0.0096 MDMin: 18 16:59:21 -2936.272721 0.0161 MDMin: 19 16:59:22 -2936.272732 0.0054 MDMin: 20 16:59:22 -2936.272755 0.0047 MDMin: 21 16:59:23 -2936.272782 0.0065 MDMin: 22 16:59:24 -2936.272800 0.0118 MDMin: 23 16:59:25 -2936.272805 0.0031 MDMin: 24 16:59:26 -2936.272816 0.0027 MDMin: 25 16:59:26 -2936.272829 0.0045 MDMin: 26 16:59:27 -2936.272837 0.0075 MDMin: 27 16:59:28 -2936.272840 0.0019 MDMin: 28 16:59:29 -2936.272846 0.0017 MDMin: 29 16:59:30 -2936.272853 0.0022 MDMin: 30 16:59:30 -2936.272859 0.0052 MDMin: 31 16:59:31 -2936.272860 0.0013 MDMin: 32 16:59:31 -2936.272863 0.0011 MDMin: 33 16:59:32 -2936.272865 0.0010 MDMin: 34 16:59:33 -2936.272868 0.0022 MDMin: 35 16:59:34 -2936.272870 0.0024 MDMin: 36 16:59:35 -2936.272871 0.0007 Optimization terminated successfully. Current function value: 2936.272867 Iterations: 15 Function evaluations: 30 Formation Energy: 1.673756110917111 Migration Energy: 0.7020245008307029 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7034718657969279, 1.674112030663082] [6, 0.7024454186441744, 1.6738625533851064] [7, 0.7020245008307029, 1.673756110917111] [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: [0.7034718657969279, 0.7024454186441744] Fitting Results: (array([0.70103546, 0.30455025]), 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: [0.7024454186441744, 0.7020245008307029] Fitting Results: (array([0.70130861, 0.24555086]), 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: [0.7034718657969279, 0.7024454186441744, 0.7020245008307029] Fitting Results: (array([0.70115791, 0.28742485]), array([2.89382241e-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: [1.674112030663082, 1.6738625533851064] Fitting Results: (array([1.67351986, 0.07402073]), 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: [1.6738625533851064, 1.673756110917111] Fitting Results: (array([1.67357507, 0.06209535]), 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: [1.674112030663082, 1.6738625533851064, 1.673756110917111] Fitting Results: (array([1.67354462, 0.07055922]), array([1.1822823e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7013086091164523, 0.0001506949541912883] Vacancy Formation Energy: [1.673575074908552, 3.045954186919886e-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" 0.7013086091164523 "source-unit" "eV" "source-std-uncert-value" 0.0001506949541912883 } "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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" 1.673575074908552 "source-unit" "eV" "source-std-uncert-value" 3.045954186919886e-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" 2.865952417254448 "source-unit" "angstrom" } "host-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "host-c" { "source-value" 2.865952417254448 "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" -8.579996052728946 "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" 2.865952417254448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865952417254448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865952417254448 "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" ] } } ]