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_Zhou_Johnson_Fe__MO_650279905230_004 bcc [2.86594802141] 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 14:13:27 -1065.512864 0.7846 MDMin: 1 14:13:27 -1065.598814 0.5681 MDMin: 2 14:13:27 -1065.736748 0.3156 MDMin: 3 14:13:28 -1065.809482 0.1391 MDMin: 4 14:13:28 -1065.821328 0.1148 MDMin: 5 14:13:28 -1065.826334 0.0701 MDMin: 6 14:13:28 -1065.830054 0.0519 MDMin: 7 14:13:28 -1065.830692 0.0428 MDMin: 8 14:13:28 -1065.831217 0.0323 MDMin: 9 14:13:28 -1065.831606 0.0611 MDMin: 10 14:13:29 -1065.831678 0.0293 MDMin: 11 14:13:29 -1065.831725 0.0184 MDMin: 12 14:13:29 -1065.831798 0.0154 MDMin: 13 14:13:29 -1065.831870 0.0174 MDMin: 14 14:13:29 -1065.831903 0.0198 MDMin: 15 14:13:29 -1065.831911 0.0094 MDMin: 16 14:13:29 -1065.831932 0.0079 MDMin: 17 14:13:29 -1065.831947 0.0086 MDMin: 18 14:13:30 -1065.831956 0.0060 MDMin: 19 14:13:30 -1065.831964 0.0053 MDMin: 20 14:13:30 -1065.831973 0.0044 MDMin: 21 14:13:30 -1065.831979 0.0038 MDMin: 22 14:13:30 -1065.831982 0.0034 MDMin: 23 14:13:30 -1065.831985 0.0031 MDMin: 24 14:13:31 -1065.831988 0.0026 MDMin: 25 14:13:31 -1065.831991 0.0028 MDMin: 26 14:13:31 -1065.831992 0.0020 MDMin: 27 14:13:31 -1065.831993 0.0018 MDMin: 28 14:13:31 -1065.831995 0.0015 MDMin: 29 14:13:31 -1065.831996 0.0019 MDMin: 30 14:13:32 -1065.831996 0.0012 MDMin: 31 14:13:32 -1065.831997 0.0010 MDMin: 32 14:13:32 -1065.831997 0.0009 Optimization terminated successfully. Current function value: 1065.831934 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6741439809 Migration Energy: 0.703491394372 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:13:35 -1846.292865 0.7861 MDMin: 1 14:13:35 -1846.378950 0.5690 MDMin: 2 14:13:36 -1846.517017 0.3156 MDMin: 3 14:13:36 -1846.589791 0.1392 MDMin: 4 14:13:36 -1846.601578 0.1154 MDMin: 5 14:13:36 -1846.606636 0.0704 MDMin: 6 14:13:37 -1846.610468 0.0519 MDMin: 7 14:13:37 -1846.611186 0.0423 MDMin: 8 14:13:37 -1846.611803 0.0323 MDMin: 9 14:13:37 -1846.612281 0.0635 MDMin: 10 14:13:38 -1846.612389 0.0372 MDMin: 11 14:13:38 -1846.612450 0.0188 MDMin: 12 14:13:38 -1846.612558 0.0159 MDMin: 13 14:13:39 -1846.612674 0.0149 MDMin: 14 14:13:39 -1846.612739 0.0258 MDMin: 15 14:13:39 -1846.612753 0.0095 MDMin: 16 14:13:39 -1846.612790 0.0097 MDMin: 17 14:13:39 -1846.612816 0.0099 MDMin: 18 14:13:40 -1846.612832 0.0063 MDMin: 19 14:13:40 -1846.612849 0.0056 MDMin: 20 14:13:40 -1846.612867 0.0048 MDMin: 21 14:13:40 -1846.612879 0.0042 MDMin: 22 14:13:41 -1846.612885 0.0038 MDMin: 23 14:13:41 -1846.612893 0.0034 MDMin: 24 14:13:41 -1846.612902 0.0029 MDMin: 25 14:13:41 -1846.612908 0.0029 MDMin: 26 14:13:42 -1846.612911 0.0024 MDMin: 27 14:13:42 -1846.612915 0.0021 MDMin: 28 14:13:42 -1846.612920 0.0018 MDMin: 29 14:13:42 -1846.612924 0.0028 MDMin: 30 14:13:43 -1846.612925 0.0014 MDMin: 31 14:13:43 -1846.612927 0.0013 MDMin: 32 14:13:43 -1846.612929 0.0012 MDMin: 33 14:13:43 -1846.612931 0.0016 MDMin: 34 14:13:44 -1846.612931 0.0011 MDMin: 35 14:13:44 -1846.612932 0.0009 Optimization terminated successfully. Current function value: 1846.612884 Iterations: 15 Function evaluations: 30 Formation Energy: 1.67388391942 Migration Energy: 0.702486033693 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 14:13:48 -2935.952696 0.7863 MDMin: 1 14:13:48 -2936.038891 0.5690 MDMin: 2 14:13:49 -2936.177056 0.3152 MDMin: 3 14:13:49 -2936.249749 0.1389 MDMin: 4 14:13:50 -2936.261359 0.1160 MDMin: 5 14:13:50 -2936.266459 0.0708 MDMin: 6 14:13:51 -2936.270299 0.0517 MDMin: 7 14:13:51 -2936.271010 0.0423 MDMin: 8 14:13:51 -2936.271635 0.0322 MDMin: 9 14:13:52 -2936.272149 0.0602 MDMin: 10 14:13:52 -2936.272280 0.0473 MDMin: 11 14:13:53 -2936.272332 0.0186 MDMin: 12 14:13:53 -2936.272455 0.0157 MDMin: 13 14:13:53 -2936.272580 0.0242 MDMin: 14 14:13:54 -2936.272647 0.0250 MDMin: 15 14:13:54 -2936.272672 0.0100 MDMin: 16 14:13:54 -2936.272723 0.0086 MDMin: 17 14:13:55 -2936.272781 0.0078 MDMin: 18 14:13:55 -2936.272822 0.0129 MDMin: 19 14:13:56 -2936.272833 0.0054 MDMin: 20 14:13:56 -2936.272856 0.0047 MDMin: 21 14:13:56 -2936.272881 0.0073 MDMin: 22 14:13:57 -2936.272897 0.0100 MDMin: 23 14:13:57 -2936.272903 0.0032 MDMin: 24 14:13:58 -2936.272914 0.0028 MDMin: 25 14:13:58 -2936.272928 0.0030 MDMin: 26 14:13:59 -2936.272940 0.0083 MDMin: 27 14:13:59 -2936.272943 0.0018 MDMin: 28 14:14:00 -2936.272947 0.0017 MDMin: 29 14:14:00 -2936.272952 0.0015 MDMin: 30 14:14:01 -2936.272958 0.0026 MDMin: 31 14:14:01 -2936.272961 0.0026 MDMin: 32 14:14:01 -2936.272962 0.0011 MDMin: 33 14:14:02 -2936.272964 0.0010 MDMin: 34 14:14:02 -2936.272968 0.0011 MDMin: 35 14:14:02 -2936.272970 0.0023 MDMin: 36 14:14:02 -2936.272971 0.0009 Optimization terminated successfully. Current function value: 2936.272968 Iterations: 15 Function evaluations: 30 Formation Energy: 1.67378352339 Migration Energy: 0.702063535435 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7034913943718948, 1.6741439809006806] [6, 0.7024860336928214, 1.673883919416994] [7, 0.7020635354351725, 1.6737835233893747] [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: [0.7034913943718948, 0.7024860336928214] Fitting Results: (array([0.70110504, 0.29829383]), 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: [0.7024860336928214, 0.7020635354351725] Fitting Results: (array([0.70134496, 0.24647284]), 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: [0.7034913943718948, 0.7024860336928214, 0.7020635354351725] Fitting Results: (array([0.7012126 , 0.28325206]), array([2.23248262e-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: [1.6741439809006806, 1.673883919416994] Fitting Results: (array([1.67352669, 0.0771611 ]), 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: [1.673883919416994, 1.6737835233893747] Fitting Results: (array([1.67361277, 0.05856804]), 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: [1.6741439809006806, 1.673883919416994, 1.6737835233893747] Fitting Results: (array([1.67356528, 0.0717642 ]), array([2.87394552e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.701344955721376, 0.00013452481035097696] Vacancy Formation Energy: [1.6736127710904314, 5.0440669766485625e-05] FIRE Uncertainty: 1.69988948073e-05 [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" 0.701344955721376 "source-unit" "eV" "source-std-uncert-value" 0.00013452481035097696 } "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" 2.86594802141 "source-unit" "angstrom" } "host-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "host-c" { "source-value" 2.86594802141 "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" 1.6736127710904314 "source-unit" "eV" "source-std-uncert-value" 5.0440669766485625e-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" 2.86594802141 "source-unit" "angstrom" } "host-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "host-c" { "source-value" 2.86594802141 "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" -8.579996539144018 "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" 2.86594802141 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86594802141 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86594802141 "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" ] } } ]