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 MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 bcc [2.863645762205124] 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 17:07:29 -1065.893191 0.8539 MDMin: 1 17:07:30 -1065.991170 0.6201 MDMin: 2 17:07:31 -1066.138804 0.2677 MDMin: 3 17:07:31 -1066.210054 0.1198 MDMin: 4 17:07:31 -1066.225852 0.0902 MDMin: 5 17:07:32 -1066.228831 0.0646 MDMin: 6 17:07:32 -1066.231550 0.0327 MDMin: 7 17:07:33 -1066.232433 0.0267 MDMin: 8 17:07:34 -1066.233060 0.0172 MDMin: 9 17:07:34 -1066.233302 0.0193 MDMin: 10 17:07:35 -1066.233383 0.0132 MDMin: 11 17:07:35 -1066.233479 0.0100 MDMin: 12 17:07:36 -1066.233539 0.0086 MDMin: 13 17:07:37 -1066.233594 0.0065 MDMin: 14 17:07:38 -1066.233625 0.0083 MDMin: 15 17:07:39 -1066.233636 0.0046 MDMin: 16 17:07:40 -1066.233646 0.0040 MDMin: 17 17:07:42 -1066.233658 0.0034 MDMin: 18 17:07:43 -1066.233663 0.0057 MDMin: 19 17:07:44 -1066.233665 0.0024 MDMin: 20 17:07:45 -1066.233667 0.0020 MDMin: 21 17:07:46 -1066.233670 0.0016 MDMin: 22 17:07:47 -1066.233671 0.0028 MDMin: 23 17:07:48 -1066.233671 0.0012 MDMin: 24 17:07:49 -1066.233672 0.0011 MDMin: 25 17:07:50 -1066.233672 0.0009 Optimization terminated successfully. Current function value: 1066.233068 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6980215261021385 Migration Energy: 0.33112156528522974 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:08:00 -1846.714176 0.8562 MDMin: 1 17:08:02 -1846.812569 0.6212 MDMin: 2 17:08:03 -1846.960616 0.2676 MDMin: 3 17:08:04 -1847.031864 0.1195 MDMin: 4 17:08:05 -1847.047456 0.0895 MDMin: 5 17:08:06 -1847.050560 0.0640 MDMin: 6 17:08:08 -1847.053377 0.0329 MDMin: 7 17:08:09 -1847.054428 0.0270 MDMin: 8 17:08:10 -1847.055220 0.0176 MDMin: 9 17:08:11 -1847.055546 0.0226 MDMin: 10 17:08:13 -1847.055674 0.0133 MDMin: 11 17:08:14 -1847.055804 0.0098 MDMin: 12 17:08:15 -1847.055884 0.0087 MDMin: 13 17:08:16 -1847.055958 0.0066 MDMin: 14 17:08:17 -1847.056008 0.0082 MDMin: 15 17:08:19 -1847.056030 0.0052 MDMin: 16 17:08:21 -1847.056044 0.0041 MDMin: 17 17:08:22 -1847.056061 0.0034 MDMin: 18 17:08:23 -1847.056075 0.0050 MDMin: 19 17:08:25 -1847.056083 0.0049 MDMin: 20 17:08:26 -1847.056087 0.0022 MDMin: 21 17:08:27 -1847.056092 0.0023 MDMin: 22 17:08:28 -1847.056096 0.0018 MDMin: 23 17:08:30 -1847.056101 0.0023 MDMin: 24 17:08:32 -1847.056103 0.0023 MDMin: 25 17:08:34 -1847.056103 0.0013 MDMin: 26 17:08:35 -1847.056104 0.0008 Optimization terminated successfully. Current function value: 1847.055559 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6957243080400985 Migration Energy: 0.32909051422529956 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:08:45 -2936.428328 0.8574 MDMin: 1 17:08:46 -2936.526957 0.6219 MDMin: 2 17:08:47 -2936.675216 0.2677 MDMin: 3 17:08:49 -2936.746465 0.1195 MDMin: 4 17:08:51 -2936.761975 0.0900 MDMin: 5 17:08:52 -2936.765129 0.0638 MDMin: 6 17:08:53 -2936.767949 0.0329 MDMin: 7 17:08:55 -2936.769005 0.0270 MDMin: 8 17:08:56 -2936.769836 0.0178 MDMin: 9 17:08:57 -2936.770220 0.0230 MDMin: 10 17:08:59 -2936.770385 0.0126 MDMin: 11 17:09:00 -2936.770533 0.0094 MDMin: 12 17:09:01 -2936.770642 0.0082 MDMin: 13 17:09:03 -2936.770721 0.0081 MDMin: 14 17:09:05 -2936.770765 0.0057 MDMin: 15 17:09:07 -2936.770797 0.0045 MDMin: 16 17:09:09 -2936.770824 0.0040 MDMin: 17 17:09:10 -2936.770847 0.0044 MDMin: 18 17:09:12 -2936.770863 0.0037 MDMin: 19 17:09:14 -2936.770872 0.0025 MDMin: 20 17:09:16 -2936.770882 0.0025 MDMin: 21 17:09:17 -2936.770891 0.0029 MDMin: 22 17:09:19 -2936.770898 0.0038 MDMin: 23 17:09:20 -2936.770902 0.0019 MDMin: 24 17:09:22 -2936.770906 0.0014 MDMin: 25 17:09:24 -2936.770910 0.0018 MDMin: 26 17:09:25 -2936.770913 0.0025 MDMin: 27 17:09:26 -2936.770915 0.0021 MDMin: 28 17:09:27 -2936.770916 0.0009 Optimization terminated successfully. Current function value: 2936.770390 Iterations: 16 Function evaluations: 32 Formation Energy: 1.6948221253073825 Migration Energy: 0.32842083327659566 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.33112156528522974, 1.6980215261021385] [6, 0.32909051422529956, 1.6957243080400985] [7, 0.32842083327659566, 1.6948221253073825] [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: [0.33112156528522974, 0.32909051422529956] Fitting Results: (array([0.32630061, 0.60261955]), 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: [0.32909051422529956, 0.32842083327659566] Fitting Results: (array([0.32728185, 0.39067183]), 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: [0.33112156528522974, 0.32909051422529956, 0.32842083327659566] Fitting Results: (array([0.3267405 , 0.54109875]), array([3.73451519e-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: [1.6980215261021385, 1.6957243080400985] Fitting Results: (array([1.69256879, 0.68159217]), 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: [1.6957243080400985, 1.6948221253073825] Fitting Results: (array([1.6932877 , 0.52630641]), 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: [1.6980215261021385, 1.6957243080400985, 1.6948221253073825] Fitting Results: (array([1.69289108, 0.63651831]), array([2.00465669e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.32728184835596547, 0.00054135217771073] Vacancy Formation Energy: [1.6932877042816608, 0.000396627458776333] 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" 0.32728184835596547 "source-unit" "eV" "source-std-uncert-value" 0.00054135217771073 } "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" 2.863645762205124 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645762205124 "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" 1.6932877042816608 "source-unit" "eV" "source-std-uncert-value" 0.000396627458776333 } "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" 2.863645762205124 "source-unit" "angstrom" } "host-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "host-c" { "source-value" 2.863645762205124 "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" -8.580419367716486 "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" 2.863645762205124 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863645762205124 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863645762205124 "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" ] } } ]