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_AsadiZaeemNouranian_2015_Fe__MO_492310898779_002 bcc [2.8510001525282864] 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 17:02:27 -1065.858429 0.7742 MDMin: 1 17:02:27 -1065.947900 0.5887 MDMin: 2 17:02:27 -1066.098908 0.2931 MDMin: 3 17:02:27 -1066.183929 0.1299 MDMin: 4 17:02:28 -1066.206877 0.0930 MDMin: 5 17:02:28 -1066.208890 0.0464 MDMin: 6 17:02:30 -1066.210229 0.0273 MDMin: 7 17:02:30 -1066.210644 0.0210 MDMin: 8 17:02:31 -1066.210895 0.0166 MDMin: 9 17:02:33 -1066.210993 0.0185 MDMin: 10 17:02:34 -1066.211046 0.0100 MDMin: 11 17:02:37 -1066.211073 0.0081 MDMin: 12 17:02:38 -1066.211093 0.0076 MDMin: 13 17:02:39 -1066.211102 0.0110 MDMin: 14 17:02:40 -1066.211104 0.0045 MDMin: 15 17:02:42 -1066.211108 0.0037 MDMin: 16 17:02:43 -1066.211112 0.0039 MDMin: 17 17:02:45 -1066.211114 0.0040 MDMin: 18 17:02:46 -1066.211115 0.0021 MDMin: 19 17:02:48 -1066.211116 0.0018 MDMin: 20 17:02:49 -1066.211117 0.0020 MDMin: 21 17:02:50 -1066.211118 0.0032 MDMin: 22 17:02:52 -1066.211118 0.0011 MDMin: 23 17:02:53 -1066.211118 0.0010 Optimization terminated successfully. Current function value: 1066.210961 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5846405433965174 Migration Energy: 0.4143093149593824 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:02:57 -1846.641410 0.7751 MDMin: 1 17:02:57 -1846.731137 0.5893 MDMin: 2 17:02:59 -1846.882504 0.2933 MDMin: 3 17:03:00 -1846.967613 0.1298 MDMin: 4 17:03:01 -1846.990559 0.0926 MDMin: 5 17:03:02 -1846.992686 0.0450 MDMin: 6 17:03:04 -1846.994222 0.0275 MDMin: 7 17:03:06 -1846.994823 0.0208 MDMin: 8 17:03:08 -1846.995200 0.0167 MDMin: 9 17:03:09 -1846.995362 0.0199 MDMin: 10 17:03:11 -1846.995439 0.0104 MDMin: 11 17:03:13 -1846.995496 0.0085 MDMin: 12 17:03:13 -1846.995546 0.0078 MDMin: 13 17:03:15 -1846.995572 0.0143 MDMin: 14 17:03:17 -1846.995577 0.0046 MDMin: 15 17:03:19 -1846.995588 0.0038 MDMin: 16 17:03:19 -1846.995597 0.0043 MDMin: 17 17:03:21 -1846.995604 0.0039 MDMin: 18 17:03:22 -1846.995608 0.0030 MDMin: 19 17:03:23 -1846.995611 0.0029 MDMin: 20 17:03:26 -1846.995615 0.0030 MDMin: 21 17:03:27 -1846.995618 0.0030 MDMin: 22 17:03:29 -1846.995619 0.0020 MDMin: 23 17:03:30 -1846.995621 0.0014 MDMin: 24 17:03:31 -1846.995623 0.0014 MDMin: 25 17:03:31 -1846.995624 0.0019 MDMin: 26 17:03:33 -1846.995625 0.0014 MDMin: 27 17:03:35 -1846.995626 0.0009 Optimization terminated successfully. Current function value: 1846.995470 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5823393717676026 Migration Energy: 0.41203549417878094 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:03:39 -2936.301799 0.7760 MDMin: 1 17:03:40 -2936.391723 0.5900 MDMin: 2 17:03:42 -2936.543399 0.2936 MDMin: 3 17:03:44 -2936.628718 0.1301 MDMin: 4 17:03:45 -2936.651812 0.0926 MDMin: 5 17:03:46 -2936.654005 0.0436 MDMin: 6 17:03:49 -2936.655539 0.0275 MDMin: 7 17:03:51 -2936.656169 0.0209 MDMin: 8 17:03:52 -2936.656598 0.0168 MDMin: 9 17:03:53 -2936.656809 0.0201 MDMin: 10 17:03:54 -2936.656912 0.0104 MDMin: 11 17:03:56 -2936.656983 0.0083 MDMin: 12 17:03:57 -2936.657049 0.0083 MDMin: 13 17:03:59 -2936.657086 0.0116 MDMin: 14 17:04:01 -2936.657098 0.0048 MDMin: 15 17:04:02 -2936.657119 0.0042 MDMin: 16 17:04:04 -2936.657142 0.0040 MDMin: 17 17:04:05 -2936.657161 0.0093 MDMin: 18 17:04:07 -2936.657166 0.0028 MDMin: 19 17:04:08 -2936.657172 0.0021 MDMin: 20 17:04:10 -2936.657179 0.0018 MDMin: 21 17:04:11 -2936.657187 0.0026 MDMin: 22 17:04:13 -2936.657192 0.0047 MDMin: 23 17:04:14 -2936.657194 0.0011 MDMin: 24 17:04:16 -2936.657197 0.0010 Optimization terminated successfully. Current function value: 2936.657040 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5814054592387947 Migration Energy: 0.4113080358715706 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4143093149593824, 1.5846405433965174] [6, 0.41203549417878094, 1.5823393717676026] [7, 0.4113080358715706, 1.5814054592387947] [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: [0.4143093149593824, 0.41203549417878094] Fitting Results: (array([0.40891211, 0.67465012]), 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: [0.41203549417878094, 0.4113080358715706] Fitting Results: (array([0.41007078, 0.42437741]), 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: [0.4143093149593824, 0.41203549417878094, 0.4113080358715706] Fitting Results: (array([0.40943154, 0.60200497]), array([5.20719379e-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: [1.5846405433965174, 1.5823393717676026] Fitting Results: (array([1.57917842, 0.68276521]), 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: [1.5823393717676026, 1.5814054592387947] Fitting Results: (array([1.57981707, 0.54481663]), 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: [1.5846405433965174, 1.5823393717676026, 1.5814054592387947] Fitting Results: (array([1.57946473, 0.6427237 ]), array([1.58201731e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.41007078394749635, 0.0006392410314429164] Vacancy Formation Energy: [1.579817072575625, 0.0003523452234743818] 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" 0.41007078394749635 "source-unit" "eV" "source-std-uncert-value" 0.0006392410314429164 } "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" 2.8510001525282864 "source-unit" "angstrom" } "host-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "host-c" { "source-value" 2.8510001525282864 "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" 1.579817072575625 "source-unit" "eV" "source-std-uncert-value" 0.0003523452234743818 } "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" 2.8510001525282864 "source-unit" "angstrom" } "host-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "host-c" { "source-value" 2.8510001525282864 "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" -8.57999928158849 "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" 2.8510001525282864 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8510001525282864 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8510001525282864 "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" ] } } ]