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: Mn IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 bcc [2.7879842892299997] 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 22:51:17 -2250.822469 0.5312 MDMin: 1 22:51:18 -2250.942037 0.3889 MDMin: 2 22:51:18 -2251.098719 0.2481 MDMin: 3 22:51:18 -2251.159485 0.1460 MDMin: 4 22:51:19 -2251.177124 0.1466 MDMin: 5 22:51:19 -2251.190136 0.0899 MDMin: 6 22:51:19 -2251.198144 0.0680 MDMin: 7 22:51:19 -2251.203675 0.0571 MDMin: 8 22:51:20 -2251.206019 0.0560 MDMin: 9 22:51:20 -2251.207493 0.0371 MDMin: 10 22:51:20 -2251.208752 0.0290 MDMin: 11 22:51:21 -2251.209735 0.0292 MDMin: 12 22:51:21 -2251.210291 0.0360 MDMin: 13 22:51:21 -2251.210540 0.0201 MDMin: 14 22:51:21 -2251.210790 0.0178 MDMin: 15 22:51:22 -2251.211001 0.0254 MDMin: 16 22:51:22 -2251.211094 0.0169 MDMin: 17 22:51:22 -2251.211167 0.0107 MDMin: 18 22:51:23 -2251.211266 0.0130 MDMin: 19 22:51:23 -2251.211357 0.0184 MDMin: 20 22:51:23 -2251.211394 0.0120 MDMin: 21 22:51:23 -2251.211419 0.0068 MDMin: 22 22:51:24 -2251.211462 0.0059 MDMin: 23 22:51:24 -2251.211510 0.0096 MDMin: 24 22:51:24 -2251.211533 0.0143 MDMin: 25 22:51:24 -2251.211538 0.0056 MDMin: 26 22:51:25 -2251.211556 0.0068 MDMin: 27 22:51:25 -2251.211565 0.0058 MDMin: 28 22:51:25 -2251.211572 0.0029 MDMin: 29 22:51:25 -2251.211581 0.0029 MDMin: 30 22:51:26 -2251.211592 0.0041 MDMin: 31 22:51:26 -2251.211598 0.0045 MDMin: 32 22:51:26 -2251.211600 0.0018 MDMin: 33 22:51:27 -2251.211605 0.0017 MDMin: 34 22:51:27 -2251.211613 0.0027 MDMin: 35 22:51:27 -2251.211617 0.0033 MDMin: 36 22:51:27 -2251.211618 0.0014 MDMin: 37 22:51:27 -2251.211621 0.0019 MDMin: 38 22:51:28 -2251.211624 0.0016 MDMin: 39 22:51:28 -2251.211625 0.0013 MDMin: 40 22:51:28 -2251.211628 0.0013 MDMin: 41 22:51:29 -2251.211632 0.0016 MDMin: 42 22:51:29 -2251.211634 0.0016 MDMin: 43 22:51:29 -2251.211635 0.0013 MDMin: 44 22:51:30 -2251.211637 0.0013 MDMin: 45 22:51:30 -2251.211641 0.0013 MDMin: 46 22:51:30 -2251.211646 0.0016 MDMin: 47 22:51:30 -2251.211647 0.0012 MDMin: 48 22:51:31 -2251.211649 0.0012 MDMin: 49 22:51:31 -2251.211652 0.0012 MDMin: 50 22:51:31 -2251.211656 0.0012 MDMin: 51 22:51:31 -2251.211658 0.0012 MDMin: 52 22:51:32 -2251.211658 0.0012 MDMin: 53 22:51:32 -2251.211660 0.0012 MDMin: 54 22:51:32 -2251.211662 0.0012 MDMin: 55 22:51:32 -2251.211664 0.0011 MDMin: 56 22:51:33 -2251.211665 0.0011 MDMin: 57 22:51:33 -2251.211667 0.0011 MDMin: 58 22:51:33 -2251.211670 0.0011 MDMin: 59 22:51:33 -2251.211672 0.0011 MDMin: 60 22:51:33 -2251.211673 0.0011 MDMin: 61 22:51:34 -2251.211674 0.0011 MDMin: 62 22:51:34 -2251.211676 0.0011 MDMin: 63 22:51:34 -2251.211678 0.0010 MDMin: 64 22:51:34 -2251.211680 0.0010 MDMin: 65 22:51:35 -2251.211681 0.0010 MDMin: 66 22:51:35 -2251.211682 0.0010 MDMin: 67 22:51:35 -2251.211684 0.0010 MDMin: 68 22:51:35 -2251.211686 0.0010 MDMin: 69 22:51:36 -2251.211687 0.0010 Optimization terminated successfully. Current function value: 2251.205880 Iterations: 15 Function evaluations: 30 Formation Energy: 2.74224326631 Migration Energy: 1.0445074747 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:45 -3899.058896 0.5310 MDMin: 1 22:51:45 -3899.178562 0.3902 MDMin: 2 22:51:46 -3899.334027 0.2514 MDMin: 3 22:51:46 -3899.397289 0.1520 MDMin: 4 22:51:46 -3899.416709 0.1573 MDMin: 5 22:51:47 -3899.432536 0.0844 MDMin: 6 22:51:47 -3899.440787 0.0636 MDMin: 7 22:51:47 -3899.447343 0.0586 MDMin: 8 22:51:48 -3899.449799 0.0798 MDMin: 9 22:51:48 -3899.450589 0.0500 MDMin: 10 22:51:49 -3899.451789 0.0337 MDMin: 11 22:51:49 -3899.452478 0.0274 MDMin: 12 22:51:50 -3899.453191 0.0291 MDMin: 13 22:51:50 -3899.453721 0.0399 MDMin: 14 22:51:51 -3899.453935 0.0265 MDMin: 15 22:51:51 -3899.454146 0.0196 MDMin: 16 22:51:52 -3899.454376 0.0247 MDMin: 17 22:51:52 -3899.454548 0.0269 MDMin: 18 22:51:53 -3899.454647 0.0140 MDMin: 19 22:51:53 -3899.454753 0.0129 MDMin: 20 22:51:53 -3899.454871 0.0150 MDMin: 21 22:51:54 -3899.454953 0.0169 MDMin: 22 22:51:54 -3899.454997 0.0101 MDMin: 23 22:51:55 -3899.455054 0.0083 MDMin: 24 22:51:55 -3899.455120 0.0135 MDMin: 25 22:51:56 -3899.455160 0.0135 MDMin: 26 22:51:56 -3899.455178 0.0055 MDMin: 27 22:51:57 -3899.455210 0.0052 MDMin: 28 22:51:57 -3899.455252 0.0061 MDMin: 29 22:51:58 -3899.455283 0.0144 MDMin: 30 22:51:58 -3899.455288 0.0042 MDMin: 31 22:51:58 -3899.455305 0.0047 MDMin: 32 22:51:59 -3899.455318 0.0079 MDMin: 33 22:51:59 -3899.455323 0.0028 MDMin: 34 22:52:00 -3899.455330 0.0025 MDMin: 35 22:52:00 -3899.455341 0.0030 MDMin: 36 22:52:01 -3899.455350 0.0050 MDMin: 37 22:52:01 -3899.455352 0.0018 MDMin: 38 22:52:01 -3899.455357 0.0016 MDMin: 39 22:52:02 -3899.455365 0.0020 MDMin: 40 22:52:02 -3899.455372 0.0042 MDMin: 41 22:52:03 -3899.455373 0.0011 MDMin: 42 22:52:03 -3899.455377 0.0014 MDMin: 43 22:52:03 -3899.455382 0.0021 MDMin: 44 22:52:04 -3899.455384 0.0014 MDMin: 45 22:52:04 -3899.455385 0.0009 Optimization terminated successfully. Current function value: 3899.449592 Iterations: 15 Function evaluations: 30 Formation Energy: 2.73429075214 Migration Energy: 1.03629347782 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:52:16 -6199.340784 0.5305 MDMin: 1 22:52:16 -6199.459920 0.3908 MDMin: 2 22:52:17 -6199.614807 0.2522 MDMin: 3 22:52:18 -6199.677365 0.1530 MDMin: 4 22:52:18 -6199.696195 0.1550 MDMin: 5 22:52:19 -6199.712346 0.0894 MDMin: 6 22:52:19 -6199.721165 0.0683 MDMin: 7 22:52:20 -6199.727670 0.0594 MDMin: 8 22:52:21 -6199.730698 0.0558 MDMin: 9 22:52:21 -6199.732402 0.0368 MDMin: 10 22:52:22 -6199.734171 0.0314 MDMin: 11 22:52:22 -6199.735818 0.0351 MDMin: 12 22:52:23 -6199.736648 0.0652 MDMin: 13 22:52:23 -6199.736899 0.0221 MDMin: 14 22:52:24 -6199.737408 0.0231 MDMin: 15 22:52:25 -6199.737824 0.0300 MDMin: 16 22:52:25 -6199.738041 0.0215 MDMin: 17 22:52:26 -6199.738202 0.0176 MDMin: 18 22:52:27 -6199.738390 0.0178 MDMin: 19 22:52:27 -6199.738559 0.0198 MDMin: 20 22:52:28 -6199.738656 0.0140 MDMin: 21 22:52:28 -6199.738737 0.0111 MDMin: 22 22:52:29 -6199.738837 0.0119 MDMin: 23 22:52:30 -6199.738931 0.0156 MDMin: 24 22:52:30 -6199.738983 0.0123 MDMin: 25 22:52:31 -6199.739022 0.0075 MDMin: 26 22:52:31 -6199.739078 0.0088 MDMin: 27 22:52:32 -6199.739133 0.0109 MDMin: 28 22:52:32 -6199.739164 0.0093 MDMin: 29 22:52:33 -6199.739183 0.0063 MDMin: 30 22:52:33 -6199.739214 0.0056 MDMin: 31 22:52:34 -6199.739252 0.0068 MDMin: 32 22:52:34 -6199.739277 0.0095 MDMin: 33 22:52:35 -6199.739284 0.0041 MDMin: 34 22:52:35 -6199.739303 0.0039 MDMin: 35 22:52:36 -6199.739322 0.0056 MDMin: 36 22:52:37 -6199.739331 0.0055 MDMin: 37 22:52:37 -6199.739335 0.0030 MDMin: 38 22:52:38 -6199.739344 0.0028 MDMin: 39 22:52:38 -6199.739355 0.0040 MDMin: 40 22:52:39 -6199.739361 0.0043 MDMin: 41 22:52:40 -6199.739363 0.0022 MDMin: 42 22:52:40 -6199.739369 0.0021 MDMin: 43 22:52:41 -6199.739375 0.0027 MDMin: 44 22:52:41 -6199.739379 0.0030 MDMin: 45 22:52:42 -6199.739380 0.0016 MDMin: 46 22:52:42 -6199.739384 0.0015 MDMin: 47 22:52:43 -6199.739389 0.0021 MDMin: 48 22:52:43 -6199.739391 0.0025 MDMin: 49 22:52:44 -6199.739392 0.0012 MDMin: 50 22:52:44 -6199.739395 0.0012 MDMin: 51 22:52:45 -6199.739398 0.0016 MDMin: 52 22:52:45 -6199.739400 0.0014 MDMin: 53 22:52:46 -6199.739401 0.0008 Optimization terminated successfully. Current function value: 6199.733616 Iterations: 15 Function evaluations: 30 Formation Energy: 2.73012824052 Migration Energy: 1.03004028541 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.044507474699003, 2.7422432663079235] [6, 1.036293477820891, 2.734290752135621] [7, 1.0300402854081767, 2.7301282405232996] [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: [1.044507474699003, 1.036293477820891] Fitting Results: (array([1.02501052, 2.43711995]), 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: [1.036293477820891, 1.0300402854081767] Fitting Results: (array([1.01940493, 3.64792535]), 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: [1.044507474699003, 1.036293477820891, 1.0300402854081767] Fitting Results: (array([1.02249755, 2.78857316]), array([1.21878034e-06]), 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: [2.7422432663079235, 2.734290752135621] Fitting Results: (array([2.72336697, 2.35953717]), 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: [2.734290752135621, 2.7301282405232996] Fitting Results: (array([2.72304869, 2.42828473]), 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: [2.7422432663079235, 2.734290752135621, 2.7301282405232996] Fitting Results: (array([2.72322429, 2.37949211]), array([3.92908349e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.0194049345330096, 0.0030927619896579973] Vacancy Formation Energy: [2.723048693214154, 0.00017690634487490324] FIRE Uncertainty: 2.15123782255e-05 [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" 1.0194049345330096 "source-unit" "eV" "source-std-uncert-value" 0.0030927619896579973 } "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" 2.7879842892299997 "source-unit" "angstrom" } "host-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "host-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } } { "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" 2.723048693214154 "source-unit" "eV" "source-std-uncert-value" 0.00017690634487490324 } "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" 2.7879842892299997 "source-unit" "angstrom" } "host-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "host-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } "reservoir-cohesive-potential-energy" { "source-value" -18.112390610904765 "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" 2.7879842892299997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } } ]