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_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 15:32:20 -1065.512858 0.783686 MDMin: 1 15:32:20 -1065.598746 0.567400 MDMin: 2 15:32:21 -1065.736653 0.315749 MDMin: 3 15:32:22 -1065.809450 0.139313 MDMin: 4 15:32:22 -1065.821384 0.114540 MDMin: 5 15:32:23 -1065.826350 0.071495 MDMin: 6 15:32:23 -1065.830051 0.051766 MDMin: 7 15:32:24 -1065.830688 0.042506 MDMin: 8 15:32:25 -1065.831212 0.032471 MDMin: 9 15:32:25 -1065.831599 0.054870 MDMin: 10 15:32:26 -1065.831671 0.027018 MDMin: 11 15:32:26 -1065.831720 0.018194 MDMin: 12 15:32:27 -1065.831793 0.015221 MDMin: 13 15:32:27 -1065.831863 0.019341 MDMin: 14 15:32:28 -1065.831892 0.016575 MDMin: 15 15:32:28 -1065.831901 0.009551 MDMin: 16 15:32:29 -1065.831924 0.008044 MDMin: 17 15:32:29 -1065.831945 0.009641 MDMin: 18 15:32:30 -1065.831954 0.008296 MDMin: 19 15:32:30 -1065.831958 0.005210 MDMin: 20 15:32:31 -1065.831966 0.004423 MDMin: 21 15:32:32 -1065.831975 0.003370 MDMin: 22 15:32:32 -1065.831982 0.008647 MDMin: 23 15:32:33 -1065.831983 0.002338 MDMin: 24 15:32:33 -1065.831985 0.002335 MDMin: 25 15:32:34 -1065.831987 0.003087 MDMin: 26 15:32:34 -1065.831987 0.001572 MDMin: 27 15:32:35 -1065.831988 0.001388 MDMin: 28 15:32:35 -1065.831989 0.001426 MDMin: 29 15:32:36 -1065.831990 0.002458 MDMin: 30 15:32:37 -1065.831990 0.000909 Optimization terminated successfully. Current function value: 1065.831925 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6741120251535904 Migration Energy: 0.7034720572253264 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:32:43 -1846.292686 0.784744 MDMin: 1 15:32:43 -1846.378726 0.568019 MDMin: 2 15:32:44 -1846.516810 0.315780 MDMin: 3 15:32:45 -1846.589674 0.139421 MDMin: 4 15:32:45 -1846.601591 0.115020 MDMin: 5 15:32:46 -1846.606601 0.071497 MDMin: 6 15:32:46 -1846.610412 0.051738 MDMin: 7 15:32:47 -1846.611135 0.042056 MDMin: 8 15:32:48 -1846.611756 0.032376 MDMin: 9 15:32:48 -1846.612233 0.057984 MDMin: 10 15:32:49 -1846.612343 0.033655 MDMin: 11 15:32:49 -1846.612410 0.018616 MDMin: 12 15:32:50 -1846.612519 0.015737 MDMin: 13 15:32:50 -1846.612632 0.020137 MDMin: 14 15:32:51 -1846.612688 0.022894 MDMin: 15 15:32:52 -1846.612703 0.009901 MDMin: 16 15:32:52 -1846.612742 0.008435 MDMin: 17 15:32:53 -1846.612777 0.012101 MDMin: 18 15:32:53 -1846.612794 0.007255 MDMin: 19 15:32:54 -1846.612806 0.005756 MDMin: 20 15:32:55 -1846.612823 0.004979 MDMin: 21 15:32:55 -1846.612840 0.004399 MDMin: 22 15:32:56 -1846.612849 0.004203 MDMin: 23 15:32:56 -1846.612853 0.003440 MDMin: 24 15:32:57 -1846.612861 0.003017 MDMin: 25 15:32:57 -1846.612871 0.002432 MDMin: 26 15:32:58 -1846.612880 0.005515 MDMin: 27 15:32:59 -1846.612883 0.005587 MDMin: 28 15:32:59 -1846.612884 0.002638 MDMin: 29 15:33:00 -1846.612886 0.002141 MDMin: 30 15:33:00 -1846.612887 0.001521 MDMin: 31 15:33:01 -1846.612889 0.001194 MDMin: 32 15:33:02 -1846.612890 0.001186 MDMin: 33 15:33:02 -1846.612891 0.001079 MDMin: 34 15:33:03 -1846.612892 0.000915 Optimization terminated successfully. Current function value: 1846.612884 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6738625484238128 Migration Energy: 0.7024041984045652 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:33:09 -2935.952504 0.786435 MDMin: 1 15:33:09 -2936.038733 0.569039 MDMin: 2 15:33:10 -2936.176944 0.315158 MDMin: 3 15:33:11 -2936.249678 0.138988 MDMin: 4 15:33:11 -2936.261309 0.116313 MDMin: 5 15:33:12 -2936.266387 0.071480 MDMin: 6 15:33:13 -2936.270213 0.051351 MDMin: 7 15:33:13 -2936.270918 0.042052 MDMin: 8 15:33:14 -2936.271539 0.032238 MDMin: 9 15:33:15 -2936.272051 0.055039 MDMin: 10 15:33:15 -2936.272185 0.044874 MDMin: 11 15:33:16 -2936.272237 0.018446 MDMin: 12 15:33:17 -2936.272360 0.015607 MDMin: 13 15:33:17 -2936.272482 0.022860 MDMin: 14 15:33:18 -2936.272548 0.021969 MDMin: 15 15:33:19 -2936.272575 0.010080 MDMin: 16 15:33:19 -2936.272625 0.008688 MDMin: 17 15:33:20 -2936.272683 0.009594 MDMin: 18 15:33:21 -2936.272723 0.016061 MDMin: 19 15:33:21 -2936.272734 0.005400 MDMin: 20 15:33:22 -2936.272757 0.004681 MDMin: 21 15:33:22 -2936.272784 0.006460 MDMin: 22 15:33:23 -2936.272802 0.011796 MDMin: 23 15:33:24 -2936.272807 0.003053 MDMin: 24 15:33:24 -2936.272818 0.002686 MDMin: 25 15:33:25 -2936.272831 0.004448 MDMin: 26 15:33:26 -2936.272840 0.007518 MDMin: 27 15:33:26 -2936.272842 0.001877 MDMin: 28 15:33:27 -2936.272848 0.001682 MDMin: 29 15:33:28 -2936.272855 0.002172 MDMin: 30 15:33:28 -2936.272861 0.005178 MDMin: 31 15:33:29 -2936.272863 0.001274 MDMin: 32 15:33:30 -2936.272865 0.001071 MDMin: 33 15:33:30 -2936.272868 0.001043 MDMin: 34 15:33:31 -2936.272871 0.002213 MDMin: 35 15:33:32 -2936.272873 0.002394 MDMin: 36 15:33:32 -2936.272873 0.000743 Optimization terminated successfully. Current function value: 2936.272829 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6737561072955032 Migration Energy: 0.7020652957808124 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7034720572253264, 1.6741120251535904] [6, 0.7024041984045652, 1.6738625484238128] [7, 0.7020652957808124, 1.6737561072955032] [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: [0.7034720572253264, 0.7024041984045652] Fitting Results: (array([0.70093736, 0.31683723]), 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: [0.7024041984045652, 0.7020652957808124] Fitting Results: (array([0.70148889, 0.19770565]), 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: [0.7034720572253264, 0.7024041984045652, 0.7020652957808124] Fitting Results: (array([0.70118461, 0.28225762]), array([1.17986023e-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: [1.6741120251535904, 1.6738625484238128] Fitting Results: (array([1.67351986, 0.07402057]), 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: [1.6738625484238128, 1.6737561072955032] Fitting Results: (array([1.67357507, 0.06209457]), 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: [1.6741120251535904, 1.6738625484238128, 1.6737561072955032] Fitting Results: (array([1.67354461, 0.07055888]), array([1.18240501e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7014888944679731, 0.00030428325551945523] Vacancy Formation Energy: [1.6735750735654649, 3.0461122599634294e-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" 0.7014888944679731 "source-unit" "eV" "source-std-uncert-value" 0.00030428325551945523 } "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" 1.6735750735654649 "source-unit" "eV" "source-std-uncert-value" 3.0461122599634294e-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" -8.579996059429371 "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" ] } } ]