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_AcklandBaconCalder_1997_Fe__MO_142799717516_005 bcc [2.8664999604225163] 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 16:49:16 -1071.721976 0.9129 MDMin: 1 16:49:17 -1071.854851 0.6421 MDMin: 2 16:49:17 -1072.063402 0.3849 MDMin: 3 16:49:17 -1072.167409 0.1396 MDMin: 4 16:49:17 -1072.174683 0.2376 MDMin: 5 16:49:18 -1072.186575 0.1368 MDMin: 6 16:49:18 -1072.193394 0.0672 MDMin: 7 16:49:18 -1072.194335 0.0538 MDMin: 8 16:49:19 -1072.195409 0.0430 MDMin: 9 16:49:20 -1072.196083 0.0343 MDMin: 10 16:49:20 -1072.196478 0.0489 MDMin: 11 16:49:21 -1072.196614 0.0222 MDMin: 12 16:49:21 -1072.196723 0.0189 MDMin: 13 16:49:21 -1072.196812 0.0181 MDMin: 14 16:49:21 -1072.196861 0.0148 MDMin: 15 16:49:22 -1072.196889 0.0119 MDMin: 16 16:49:22 -1072.196918 0.0103 MDMin: 17 16:49:23 -1072.196944 0.0099 MDMin: 18 16:49:23 -1072.196960 0.0077 MDMin: 19 16:49:24 -1072.196970 0.0069 MDMin: 20 16:49:24 -1072.196983 0.0059 MDMin: 21 16:49:25 -1072.196995 0.0052 MDMin: 22 16:49:25 -1072.197002 0.0052 MDMin: 23 16:49:26 -1072.197005 0.0039 MDMin: 24 16:49:27 -1072.197010 0.0034 MDMin: 25 16:49:27 -1072.197016 0.0031 MDMin: 26 16:49:27 -1072.197020 0.0060 MDMin: 27 16:49:27 -1072.197020 0.0020 MDMin: 28 16:49:27 -1072.197022 0.0025 MDMin: 29 16:49:28 -1072.197023 0.0024 MDMin: 30 16:49:28 -1072.197023 0.0014 MDMin: 31 16:49:29 -1072.197024 0.0012 MDMin: 32 16:49:29 -1072.197025 0.0020 MDMin: 33 16:49:30 -1072.197025 0.0026 MDMin: 34 16:49:30 -1072.197025 0.0010 Optimization terminated successfully. Current function value: 1072.195160 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7044859422765057 Migration Energy: 0.7843664878146228 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:49:33 -1857.235118 0.9128 MDMin: 1 16:49:34 -1857.368040 0.6419 MDMin: 2 16:49:35 -1857.576698 0.3850 MDMin: 3 16:49:36 -1857.680829 0.1398 MDMin: 4 16:49:37 -1857.688056 0.2391 MDMin: 5 16:49:37 -1857.700020 0.1376 MDMin: 6 16:49:38 -1857.706986 0.0674 MDMin: 7 16:49:38 -1857.707969 0.0539 MDMin: 8 16:49:39 -1857.709158 0.0432 MDMin: 9 16:49:40 -1857.709992 0.0345 MDMin: 10 16:49:40 -1857.710532 0.0523 MDMin: 11 16:49:41 -1857.710734 0.0265 MDMin: 12 16:49:42 -1857.710861 0.0195 MDMin: 13 16:49:43 -1857.710996 0.0169 MDMin: 14 16:49:44 -1857.711100 0.0217 MDMin: 15 16:49:45 -1857.711147 0.0138 MDMin: 16 16:49:46 -1857.711185 0.0110 MDMin: 17 16:49:46 -1857.711230 0.0096 MDMin: 18 16:49:47 -1857.711269 0.0119 MDMin: 19 16:49:48 -1857.711291 0.0073 MDMin: 20 16:49:48 -1857.711308 0.0066 MDMin: 21 16:49:49 -1857.711330 0.0058 MDMin: 22 16:49:50 -1857.711351 0.0074 MDMin: 23 16:49:51 -1857.711362 0.0055 MDMin: 24 16:49:51 -1857.711368 0.0040 MDMin: 25 16:49:52 -1857.711379 0.0035 MDMin: 26 16:49:53 -1857.711391 0.0034 MDMin: 27 16:49:54 -1857.711400 0.0067 MDMin: 28 16:49:55 -1857.711402 0.0023 MDMin: 29 16:49:56 -1857.711407 0.0020 MDMin: 30 16:49:57 -1857.711413 0.0027 MDMin: 31 16:49:59 -1857.711416 0.0037 MDMin: 32 16:50:00 -1857.711417 0.0014 MDMin: 33 16:50:01 -1857.711419 0.0014 MDMin: 34 16:50:02 -1857.711421 0.0021 MDMin: 35 16:50:03 -1857.711422 0.0020 MDMin: 36 16:50:03 -1857.711422 0.0009 Optimization terminated successfully. Current function value: 1857.709623 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7039912452919452 Migration Energy: 0.7824069519651857 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:50:07 -2953.499550 0.9137 MDMin: 1 16:50:07 -2953.632592 0.6423 MDMin: 2 16:50:08 -2953.841270 0.3849 MDMin: 3 16:50:09 -2953.945292 0.1398 MDMin: 4 16:50:10 -2953.952456 0.2395 MDMin: 5 16:50:11 -2953.964454 0.1377 MDMin: 6 16:50:12 -2953.971422 0.0677 MDMin: 7 16:50:13 -2953.972416 0.0540 MDMin: 8 16:50:13 -2953.973623 0.0433 MDMin: 9 16:50:15 -2953.974489 0.0346 MDMin: 10 16:50:16 -2953.975076 0.0522 MDMin: 11 16:50:17 -2953.975309 0.0314 MDMin: 12 16:50:18 -2953.975441 0.0197 MDMin: 13 16:50:19 -2953.975602 0.0165 MDMin: 14 16:50:20 -2953.975745 0.0236 MDMin: 15 16:50:20 -2953.975811 0.0189 MDMin: 16 16:50:22 -2953.975851 0.0110 MDMin: 17 16:50:23 -2953.975910 0.0096 MDMin: 18 16:50:25 -2953.975975 0.0124 MDMin: 19 16:50:26 -2953.976013 0.0120 MDMin: 20 16:50:26 -2953.976028 0.0065 MDMin: 21 16:50:28 -2953.976059 0.0056 MDMin: 22 16:50:28 -2953.976099 0.0045 MDMin: 23 16:50:29 -2953.976136 0.0142 MDMin: 24 16:50:30 -2953.976146 0.0081 MDMin: 25 16:50:31 -2953.976149 0.0033 MDMin: 26 16:50:31 -2953.976159 0.0032 MDMin: 27 16:50:32 -2953.976170 0.0049 MDMin: 28 16:50:33 -2953.976179 0.0064 MDMin: 29 16:50:35 -2953.976183 0.0020 MDMin: 30 16:50:36 -2953.976188 0.0019 MDMin: 31 16:50:37 -2953.976195 0.0032 MDMin: 32 16:50:38 -2953.976201 0.0052 MDMin: 33 16:50:39 -2953.976203 0.0014 MDMin: 34 16:50:39 -2953.976206 0.0013 MDMin: 35 16:50:40 -2953.976210 0.0017 MDMin: 36 16:50:41 -2953.976213 0.0029 MDMin: 37 16:50:42 -2953.976215 0.0018 MDMin: 38 16:50:42 -2953.976216 0.0011 MDMin: 39 16:50:43 -2953.976218 0.0011 MDMin: 40 16:50:44 -2953.976220 0.0016 MDMin: 41 16:50:45 -2953.976221 0.0028 MDMin: 42 16:50:46 -2953.976222 0.0010 Optimization terminated successfully. Current function value: 2953.974354 Iterations: 16 Function evaluations: 32 Formation Energy: 1.703808552324972 Migration Energy: 0.7818711561540113 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7843664878146228, 1.7044859422765057] [6, 0.7824069519651857, 1.7039912452919452] [7, 0.7818711561540113, 1.703808552324972] [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: [0.7843664878146228, 0.7824069519651857] Fitting Results: (array([0.77971528, 0.58140075]), 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: [0.7824069519651857, 0.7818711561540113] Fitting Results: (array([0.78095988, 0.31256724]), 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: [0.7843664878146228, 0.7824069519651857, 0.7818711561540113] Fitting Results: (array([0.78027323, 0.50336806]), array([6.00818811e-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: [1.7044859422765057, 1.7039912452919452] Fitting Results: (array([1.70331172, 0.14677823]), 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: [1.7039912452919452, 1.703808552324972] Fitting Results: (array([1.70349783, 0.10657761]), 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: [1.7044859422765057, 1.7039912452919452, 1.703808552324972] Fitting Results: (array([1.70339515, 0.13510943]), array([1.34351386e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7809598813885491, 0.0006866485917931264] Vacancy Formation Energy: [1.7034978304283879, 0.00010267952442077899] 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" 0.7809598813885491 "source-unit" "eV" "source-std-uncert-value" 0.0006866485917931264 } "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" 2.8664999604225163 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664999604225163 "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" 1.7034978304283879 "source-unit" "eV" "source-std-uncert-value" 0.00010267952442077899 } "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" 2.8664999604225163 "source-unit" "angstrom" } "host-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "host-c" { "source-value" 2.8664999604225163 "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" -8.632000098961297 "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" 2.8664999604225163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8664999604225163 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8664999604225163 "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" ] } } ]