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_Ackland_Bacon_Fe__MO_142799717516_004 bcc [2.86649995297] 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 18:10:49 -1071.721752 0.9132 MDMin: 1 18:10:49 -1071.854628 0.6423 MDMin: 2 18:10:49 -1072.063217 0.3850 MDMin: 3 18:10:49 -1072.167334 0.1398 MDMin: 4 18:10:50 -1072.174646 0.2378 MDMin: 5 18:10:50 -1072.186553 0.1369 MDMin: 6 18:10:50 -1072.193382 0.0672 MDMin: 7 18:10:50 -1072.194324 0.0539 MDMin: 8 18:10:50 -1072.195399 0.0431 MDMin: 9 18:10:51 -1072.196075 0.0344 MDMin: 10 18:10:51 -1072.196471 0.0490 MDMin: 11 18:10:51 -1072.196607 0.0223 MDMin: 12 18:10:51 -1072.196716 0.0190 MDMin: 13 18:10:51 -1072.196805 0.0181 MDMin: 14 18:10:51 -1072.196855 0.0148 MDMin: 15 18:10:52 -1072.196882 0.0119 MDMin: 16 18:10:52 -1072.196911 0.0104 MDMin: 17 18:10:52 -1072.196938 0.0099 MDMin: 18 18:10:52 -1072.196954 0.0077 MDMin: 19 18:10:52 -1072.196964 0.0069 MDMin: 20 18:10:53 -1072.196977 0.0059 MDMin: 21 18:10:53 -1072.196989 0.0052 MDMin: 22 18:10:53 -1072.196995 0.0052 MDMin: 23 18:10:53 -1072.196999 0.0039 MDMin: 24 18:10:53 -1072.197004 0.0034 MDMin: 25 18:10:53 -1072.197010 0.0031 MDMin: 26 18:10:54 -1072.197013 0.0061 MDMin: 27 18:10:54 -1072.197014 0.0020 MDMin: 28 18:10:54 -1072.197016 0.0025 MDMin: 29 18:10:54 -1072.197017 0.0024 MDMin: 30 18:10:54 -1072.197017 0.0014 MDMin: 31 18:10:54 -1072.197018 0.0012 MDMin: 32 18:10:54 -1072.197018 0.0020 MDMin: 33 18:10:55 -1072.197019 0.0026 MDMin: 34 18:10:55 -1072.197019 0.0010 Optimization terminated successfully. Current function value: 1072.195159 Iterations: 16 Function evaluations: 32 Formation Energy: 1.70448365408 Migration Energy: 0.784369415365 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:10:59 -1857.234926 0.9132 MDMin: 1 18:10:59 -1857.367895 0.6421 MDMin: 2 18:10:59 -1857.576594 0.3851 MDMin: 3 18:10:59 -1857.680775 0.1399 MDMin: 4 18:11:00 -1857.688018 0.2395 MDMin: 5 18:11:00 -1857.700000 0.1378 MDMin: 6 18:11:00 -1857.706977 0.0675 MDMin: 7 18:11:00 -1857.707962 0.0540 MDMin: 8 18:11:01 -1857.709153 0.0433 MDMin: 9 18:11:01 -1857.709989 0.0345 MDMin: 10 18:11:01 -1857.710529 0.0523 MDMin: 11 18:11:01 -1857.710732 0.0265 MDMin: 12 18:11:02 -1857.710859 0.0196 MDMin: 13 18:11:02 -1857.710994 0.0169 MDMin: 14 18:11:02 -1857.711098 0.0217 MDMin: 15 18:11:03 -1857.711146 0.0138 MDMin: 16 18:11:03 -1857.711184 0.0110 MDMin: 17 18:11:03 -1857.711228 0.0096 MDMin: 18 18:11:03 -1857.711268 0.0119 MDMin: 19 18:11:04 -1857.711290 0.0073 MDMin: 20 18:11:04 -1857.711307 0.0066 MDMin: 21 18:11:04 -1857.711328 0.0058 MDMin: 22 18:11:05 -1857.711349 0.0074 MDMin: 23 18:11:05 -1857.711361 0.0055 MDMin: 24 18:11:05 -1857.711367 0.0040 MDMin: 25 18:11:06 -1857.711378 0.0035 MDMin: 26 18:11:06 -1857.711390 0.0034 MDMin: 27 18:11:06 -1857.711399 0.0066 MDMin: 28 18:11:06 -1857.711401 0.0023 MDMin: 29 18:11:07 -1857.711406 0.0020 MDMin: 30 18:11:07 -1857.711411 0.0027 MDMin: 31 18:11:07 -1857.711414 0.0037 MDMin: 32 18:11:07 -1857.711415 0.0014 MDMin: 33 18:11:08 -1857.711417 0.0014 MDMin: 34 18:11:08 -1857.711419 0.0021 MDMin: 35 18:11:08 -1857.711420 0.0020 MDMin: 36 18:11:08 -1857.711421 0.0009 Optimization terminated successfully. Current function value: 1857.709623 Iterations: 16 Function evaluations: 32 Formation Energy: 1.70398790304 Migration Energy: 0.782410360274 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 18:11:13 -2953.499131 0.9147 MDMin: 1 18:11:14 -2953.632241 0.6431 MDMin: 2 18:11:14 -2953.841025 0.3850 MDMin: 3 18:11:15 -2953.945180 0.1400 MDMin: 4 18:11:15 -2953.952386 0.2399 MDMin: 5 18:11:16 -2953.964413 0.1380 MDMin: 6 18:11:17 -2953.971400 0.0678 MDMin: 7 18:11:17 -2953.972396 0.0541 MDMin: 8 18:11:18 -2953.973607 0.0434 MDMin: 9 18:11:18 -2953.974477 0.0346 MDMin: 10 18:11:19 -2953.975066 0.0523 MDMin: 11 18:11:19 -2953.975299 0.0314 MDMin: 12 18:11:20 -2953.975432 0.0197 MDMin: 13 18:11:20 -2953.975594 0.0165 MDMin: 14 18:11:21 -2953.975737 0.0237 MDMin: 15 18:11:21 -2953.975803 0.0189 MDMin: 16 18:11:22 -2953.975843 0.0110 MDMin: 17 18:11:22 -2953.975902 0.0096 MDMin: 18 18:11:23 -2953.975967 0.0124 MDMin: 19 18:11:23 -2953.976005 0.0120 MDMin: 20 18:11:24 -2953.976021 0.0065 MDMin: 21 18:11:24 -2953.976052 0.0056 MDMin: 22 18:11:25 -2953.976092 0.0045 MDMin: 23 18:11:25 -2953.976129 0.0142 MDMin: 24 18:11:26 -2953.976138 0.0082 MDMin: 25 18:11:26 -2953.976141 0.0034 MDMin: 26 18:11:27 -2953.976152 0.0032 MDMin: 27 18:11:27 -2953.976163 0.0049 MDMin: 28 18:11:28 -2953.976171 0.0064 MDMin: 29 18:11:29 -2953.976175 0.0020 MDMin: 30 18:11:29 -2953.976181 0.0019 MDMin: 31 18:11:30 -2953.976188 0.0032 MDMin: 32 18:11:30 -2953.976193 0.0053 MDMin: 33 18:11:30 -2953.976196 0.0014 MDMin: 34 18:11:30 -2953.976199 0.0013 MDMin: 35 18:11:31 -2953.976202 0.0017 MDMin: 36 18:11:31 -2953.976206 0.0030 MDMin: 37 18:11:32 -2953.976207 0.0018 MDMin: 38 18:11:32 -2953.976208 0.0011 MDMin: 39 18:11:32 -2953.976210 0.0011 MDMin: 40 18:11:33 -2953.976212 0.0016 MDMin: 41 18:11:33 -2953.976214 0.0028 MDMin: 42 18:11:34 -2953.976214 0.0010 Optimization terminated successfully. Current function value: 2953.974460 Iterations: 16 Function evaluations: 32 Formation Energy: 1.70380315577 Migration Energy: 0.781771043805 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7843694153650631, 1.704483654082651] [6, 0.782410360274298, 1.7039879030392058] [7, 0.781771043804838, 1.7038031557731301] [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: [0.7843694153650631, 0.782410360274298] Fitting Results: (array([0.77971935, 0.5812581 ]), 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: [0.782410360274298, 0.781771043804838] Fitting Results: (array([0.7806837, 0.3729581]), 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: [0.7843694153650631, 0.782410360274298, 0.781771043804838] Fitting Results: (array([0.78015167, 0.52079611]), array([3.60707608e-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: [1.704483654082651, 1.7039879030392058] Fitting Results: (array([1.70330693, 0.14709097]), 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: [1.7039879030392058, 1.7038031557731301] Fitting Results: (array([1.70348894, 0.10777603]), 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: [1.704483654082651, 1.7039879030392058, 1.7038031557731301] Fitting Results: (array([1.70338852, 0.13567926]), array([1.28496712e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7806837024079611, 0.0005320896393461588] Vacancy Formation Energy: [1.7034889399505135, 0.00010056133332930838] FIRE Uncertainty: 5.37925870958e-06 [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" 0.7806837024079611 "source-unit" "eV" "source-std-uncert-value" 0.0005320896393461588 } "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" 2.86649995297 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649995297 "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" 1.7034889399505135 "source-unit" "eV" "source-std-uncert-value" 0.00010056133332930838 } "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" 2.86649995297 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649995297 "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" -8.632000098961264 "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" 2.86649995297 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86649995297 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86649995297 "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" ] } } ]