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_Olsson_2009_Fe__MO_024705128470_000 bcc [2.870000079274177] 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 16:53:19 -1062.856478 0.8283 MDMin: 1 16:53:20 -1062.966221 0.5979 MDMin: 2 16:53:20 -1063.147501 0.3624 MDMin: 3 16:53:20 -1063.252517 0.1450 MDMin: 4 16:53:20 -1063.265041 0.1602 MDMin: 5 16:53:20 -1063.275518 0.0936 MDMin: 6 16:53:21 -1063.281724 0.0444 MDMin: 7 16:53:21 -1063.282364 0.0319 MDMin: 8 16:53:22 -1063.283042 0.0245 MDMin: 9 16:53:22 -1063.283425 0.0182 MDMin: 10 16:53:22 -1063.283606 0.0240 MDMin: 11 16:53:22 -1063.283714 0.0163 MDMin: 12 16:53:22 -1063.283736 0.0089 MDMin: 13 16:53:23 -1063.283764 0.0075 MDMin: 14 16:53:23 -1063.283784 0.0103 MDMin: 15 16:53:23 -1063.283794 0.0116 MDMin: 16 16:53:24 -1063.283798 0.0040 MDMin: 17 16:53:25 -1063.283803 0.0043 MDMin: 18 16:53:26 -1063.283808 0.0074 MDMin: 19 16:53:26 -1063.283810 0.0058 MDMin: 20 16:53:27 -1063.283812 0.0022 MDMin: 21 16:53:27 -1063.283814 0.0019 MDMin: 22 16:53:28 -1063.283816 0.0026 MDMin: 23 16:53:29 -1063.283818 0.0065 MDMin: 24 16:53:29 -1063.283818 0.0020 MDMin: 25 16:53:31 -1063.283820 0.0027 MDMin: 26 16:53:31 -1063.283820 0.0013 MDMin: 27 16:53:32 -1063.283821 0.0012 MDMin: 28 16:53:32 -1063.283822 0.0013 MDMin: 29 16:53:33 -1063.283823 0.0017 MDMin: 30 16:53:33 -1063.283824 0.0010 Optimization terminated successfully. Current function value: 1063.282846 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7092765014319866 Migration Energy: 0.7278598933260128 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:53:34 -1841.817435 0.8280 MDMin: 1 16:53:35 -1841.927189 0.5977 MDMin: 2 16:53:36 -1842.108524 0.3626 MDMin: 3 16:53:37 -1842.213697 0.1451 MDMin: 4 16:53:37 -1842.226347 0.1607 MDMin: 5 16:53:38 -1842.236819 0.0939 MDMin: 6 16:53:39 -1842.243173 0.0443 MDMin: 7 16:53:39 -1842.243850 0.0319 MDMin: 8 16:53:40 -1842.244632 0.0246 MDMin: 9 16:53:41 -1842.245154 0.0182 MDMin: 10 16:53:42 -1842.245451 0.0242 MDMin: 11 16:53:42 -1842.245591 0.0208 MDMin: 12 16:53:43 -1842.245638 0.0121 MDMin: 13 16:53:43 -1842.245697 0.0098 MDMin: 14 16:53:44 -1842.245732 0.0111 MDMin: 15 16:53:45 -1842.245759 0.0114 MDMin: 16 16:53:45 -1842.245776 0.0092 MDMin: 17 16:53:46 -1842.245787 0.0070 MDMin: 18 16:53:47 -1842.245798 0.0056 MDMin: 19 16:53:47 -1842.245807 0.0052 MDMin: 20 16:53:48 -1842.245814 0.0046 MDMin: 21 16:53:48 -1842.245819 0.0030 MDMin: 22 16:53:48 -1842.245824 0.0030 MDMin: 23 16:53:48 -1842.245829 0.0037 MDMin: 24 16:53:48 -1842.245832 0.0034 MDMin: 25 16:53:49 -1842.245834 0.0021 MDMin: 26 16:53:49 -1842.245837 0.0019 MDMin: 27 16:53:50 -1842.245840 0.0028 MDMin: 28 16:53:50 -1842.245842 0.0027 MDMin: 29 16:53:51 -1842.245843 0.0010 MDMin: 30 16:53:51 -1842.245845 0.0009 Optimization terminated successfully. Current function value: 1842.244872 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7089217188274688 Migration Energy: 0.7261763333419822 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:53:53 -2928.937031 0.8286 MDMin: 1 16:53:54 -2929.046948 0.5980 MDMin: 2 16:53:54 -2929.228513 0.3628 MDMin: 3 16:53:55 -2929.333845 0.1453 MDMin: 4 16:53:56 -2929.346542 0.1612 MDMin: 5 16:53:57 -2929.357066 0.0942 MDMin: 6 16:53:57 -2929.363438 0.0445 MDMin: 7 16:53:58 -2929.364125 0.0321 MDMin: 8 16:53:59 -2929.364933 0.0247 MDMin: 9 16:53:59 -2929.365499 0.0183 MDMin: 10 16:54:00 -2929.365860 0.0240 MDMin: 11 16:54:01 -2929.366012 0.0247 MDMin: 12 16:54:02 -2929.366079 0.0147 MDMin: 13 16:54:03 -2929.366162 0.0116 MDMin: 14 16:54:03 -2929.366208 0.0110 MDMin: 15 16:54:04 -2929.366249 0.0114 MDMin: 16 16:54:05 -2929.366279 0.0115 MDMin: 17 16:54:05 -2929.366297 0.0091 MDMin: 18 16:54:06 -2929.366313 0.0058 MDMin: 19 16:54:07 -2929.366329 0.0052 MDMin: 20 16:54:08 -2929.366344 0.0061 MDMin: 21 16:54:08 -2929.366353 0.0044 MDMin: 22 16:54:09 -2929.366360 0.0033 MDMin: 23 16:54:10 -2929.366368 0.0038 MDMin: 24 16:54:11 -2929.366376 0.0047 MDMin: 25 16:54:11 -2929.366380 0.0036 MDMin: 26 16:54:13 -2929.366384 0.0021 MDMin: 27 16:54:13 -2929.366389 0.0025 MDMin: 28 16:54:13 -2929.366394 0.0034 MDMin: 29 16:54:13 -2929.366397 0.0029 MDMin: 30 16:54:14 -2929.366400 0.0011 MDMin: 31 16:54:15 -2929.366403 0.0012 MDMin: 32 16:54:16 -2929.366406 0.0019 MDMin: 33 16:54:17 -2929.366409 0.0025 MDMin: 34 16:54:18 -2929.366410 0.0007 Optimization terminated successfully. Current function value: 2929.365437 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7088141611538958 Migration Energy: 0.7257014196125056 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7278598933260128, 1.7092765014319866] [6, 0.7261763333419822, 1.7089217188274688] [7, 0.7257014196125056, 1.7088141611538958] [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: [0.7278598933260128, 0.7261763333419822] Fitting Results: (array([0.72386375, 0.4995178 ]), 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: [0.7261763333419822, 0.7257014196125056] Fitting Results: (array([0.72489369, 0.27705046]), 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: [0.7278598933260128, 0.7261763333419822, 0.7257014196125056] Fitting Results: (array([0.72432547, 0.43494354]), array([4.11442602e-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: [1.7092765014319866, 1.7089217188274688] Fitting Results: (array([1.70843438, 0.10526517]), 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: [1.7089217188274688, 1.7088141611538958] Fitting Results: (array([1.70863123, 0.06274593]), 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: [1.7092765014319866, 1.7089217188274688, 1.7088141611538958] Fitting Results: (array([1.70852263, 0.09292336]), array([1.50296105e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7248936923245769, 0.0005682211592865638] Vacancy Formation Energy: [1.7086312284177405, 0.000108601703161737] 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" 0.7248936923245769 "source-unit" "eV" "source-std-uncert-value" 0.0005682211592865638 } "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" 2.870000079274177 "source-unit" "angstrom" } "host-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "host-c" { "source-value" 2.870000079274177 "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" 1.7086312284177405 "source-unit" "eV" "source-std-uncert-value" 0.000108601703161737 } "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" 2.870000079274177 "source-unit" "angstrom" } "host-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "host-c" { "source-value" 2.870000079274177 "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" -8.559999860931903 "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" 2.870000079274177 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.870000079274177 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.870000079274177 "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" ] } } ]