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: Mg EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 hcp [3.195999999444588, 5.187110842497021] 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 10:21:02 -374.442681 0.6558 MDMin: 1 10:21:03 -374.477420 0.5968 MDMin: 2 10:21:03 -374.558777 0.4424 MDMin: 3 10:21:04 -374.638563 0.2482 MDMin: 4 10:21:04 -374.688005 0.0849 MDMin: 5 10:21:05 -374.711859 0.0336 MDMin: 6 10:21:06 -374.721543 0.0259 MDMin: 7 10:21:07 -374.723877 0.0449 MDMin: 8 10:21:07 -374.724302 0.0347 MDMin: 9 10:21:08 -374.724910 0.0190 MDMin: 10 10:21:09 -374.725437 0.0090 MDMin: 11 10:21:10 -374.725906 0.0071 MDMin: 12 10:21:11 -374.726388 0.0065 MDMin: 13 10:21:11 -374.726867 0.0062 MDMin: 14 10:21:12 -374.727321 0.0183 MDMin: 15 10:21:13 -374.727681 0.0483 MDMin: 16 10:21:14 -374.727773 0.0129 MDMin: 17 10:21:15 -374.727860 0.0039 MDMin: 18 10:21:15 -374.727967 0.0034 MDMin: 19 10:21:17 -374.728094 0.0032 MDMin: 20 10:21:17 -374.728236 0.0030 MDMin: 21 10:21:17 -374.728388 0.0027 MDMin: 22 10:21:17 -374.728548 0.0027 MDMin: 23 10:21:19 -374.728708 0.0041 MDMin: 24 10:21:19 -374.728859 0.0091 MDMin: 25 10:21:20 -374.728955 0.0146 MDMin: 26 10:21:21 -374.728977 0.0053 MDMin: 27 10:21:21 -374.729013 0.0017 MDMin: 28 10:21:23 -374.729056 0.0016 MDMin: 29 10:21:24 -374.729105 0.0015 MDMin: 30 10:21:24 -374.729161 0.0015 MDMin: 31 10:21:26 -374.729221 0.0014 MDMin: 32 10:21:27 -374.729285 0.0013 MDMin: 33 10:21:28 -374.729349 0.0016 MDMin: 34 10:21:29 -374.729412 0.0049 MDMin: 35 10:21:30 -374.729457 0.0155 MDMin: 36 10:21:31 -374.729466 0.0026 MDMin: 37 10:21:32 -374.729482 0.0013 MDMin: 38 10:21:33 -374.729499 0.0013 MDMin: 39 10:21:34 -374.729519 0.0013 MDMin: 40 10:21:35 -374.729541 0.0022 MDMin: 41 10:21:36 -374.729564 0.0038 MDMin: 42 10:21:37 -374.729585 0.0074 MDMin: 43 10:21:38 -374.729598 0.0068 MDMin: 44 10:21:38 -374.729605 0.0009 Optimization terminated successfully. Current function value: 374.728504 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8701707082594794 Migration Energy: 0.39161452722373724 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:21:41 -649.262602 0.6561 MDMin: 1 10:21:42 -649.297382 0.5971 MDMin: 2 10:21:43 -649.378826 0.4425 MDMin: 3 10:21:44 -649.458648 0.2480 MDMin: 4 10:21:45 -649.508003 0.0845 MDMin: 5 10:21:46 -649.531539 0.0329 MDMin: 6 10:21:47 -649.540677 0.0255 MDMin: 7 10:21:48 -649.542656 0.0401 MDMin: 8 10:21:49 -649.543026 0.0323 MDMin: 9 10:21:50 -649.543621 0.0190 MDMin: 10 10:21:51 -649.544161 0.0096 MDMin: 11 10:21:53 -649.544640 0.0073 MDMin: 12 10:21:53 -649.545134 0.0065 MDMin: 13 10:21:55 -649.545633 0.0061 MDMin: 14 10:21:56 -649.546112 0.0149 MDMin: 15 10:21:57 -649.546520 0.0387 MDMin: 16 10:21:58 -649.546660 0.0299 MDMin: 17 10:21:58 -649.546697 0.0151 MDMin: 18 10:21:59 -649.546767 0.0036 MDMin: 19 10:22:01 -649.546862 0.0033 MDMin: 20 10:22:02 -649.546976 0.0030 MDMin: 21 10:22:03 -649.547107 0.0028 MDMin: 22 10:22:04 -649.547248 0.0026 MDMin: 23 10:22:04 -649.547398 0.0025 MDMin: 24 10:22:06 -649.547547 0.0053 MDMin: 25 10:22:06 -649.547687 0.0148 MDMin: 26 10:22:08 -649.547758 0.0203 MDMin: 27 10:22:09 -649.547769 0.0127 MDMin: 28 10:22:09 -649.547792 0.0027 MDMin: 29 10:22:10 -649.547826 0.0017 MDMin: 30 10:22:11 -649.547868 0.0016 MDMin: 31 10:22:12 -649.547916 0.0015 MDMin: 32 10:22:14 -649.547971 0.0014 MDMin: 33 10:22:15 -649.548030 0.0014 MDMin: 34 10:22:16 -649.548093 0.0023 MDMin: 35 10:22:16 -649.548156 0.0051 MDMin: 36 10:22:17 -649.548211 0.0120 MDMin: 37 10:22:18 -649.548232 0.0047 MDMin: 38 10:22:19 -649.548247 0.0010 Optimization terminated successfully. Current function value: 649.547171 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8699154703274417 Migration Energy: 0.3934144087676259 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:22:24 -1032.802686 0.6566 MDMin: 1 10:22:25 -1032.837509 0.5975 MDMin: 2 10:22:27 -1032.919041 0.4427 MDMin: 3 10:22:27 -1032.998917 0.2479 MDMin: 4 10:22:28 -1033.048264 0.0843 MDMin: 5 10:22:29 -1033.071717 0.0327 MDMin: 6 10:22:31 -1033.080671 0.0254 MDMin: 7 10:22:32 -1033.082506 0.0390 MDMin: 8 10:22:33 -1033.082787 0.0329 MDMin: 9 10:22:33 -1033.083323 0.0206 MDMin: 10 10:22:35 -1033.083847 0.0099 MDMin: 11 10:22:37 -1033.084309 0.0072 MDMin: 12 10:22:37 -1033.084784 0.0065 MDMin: 13 10:22:38 -1033.085271 0.0057 MDMin: 14 10:22:40 -1033.085747 0.0108 MDMin: 15 10:22:40 -1033.086175 0.0318 MDMin: 16 10:22:42 -1033.086378 0.0451 MDMin: 17 10:22:43 -1033.086402 0.0313 MDMin: 18 10:22:44 -1033.086460 0.0080 MDMin: 19 10:22:45 -1033.086552 0.0034 MDMin: 20 10:22:46 -1033.086663 0.0030 MDMin: 21 10:22:47 -1033.086791 0.0029 MDMin: 22 10:22:47 -1033.086933 0.0029 MDMin: 23 10:22:48 -1033.087080 0.0037 MDMin: 24 10:22:50 -1033.087231 0.0074 MDMin: 25 10:22:51 -1033.087359 0.0162 MDMin: 26 10:22:51 -1033.087422 0.0125 MDMin: 27 10:22:52 -1033.087450 0.0024 MDMin: 28 10:22:53 -1033.087490 0.0018 MDMin: 29 10:22:54 -1033.087537 0.0017 MDMin: 30 10:22:55 -1033.087593 0.0016 MDMin: 31 10:22:56 -1033.087653 0.0015 MDMin: 32 10:22:57 -1033.087720 0.0015 MDMin: 33 10:22:58 -1033.087787 0.0021 MDMin: 34 10:22:59 -1033.087857 0.0048 MDMin: 35 10:22:59 -1033.087914 0.0122 MDMin: 36 10:23:01 -1033.087935 0.0046 MDMin: 37 10:23:02 -1033.087949 0.0010 Optimization terminated successfully. Current function value: 1033.086881 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8698104524933115 Migration Energy: 0.3941050535368049 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.39161452722373724, 0.8701707082594794] [6, 0.3934144087676259, 0.8699154703274417] [7, 0.3941050535368049, 0.8698104524933115] [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: [0.39161452722373724, 0.3934144087676259] Fitting Results: (array([ 0.39588677, -0.53403079]), 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: [0.3934144087676259, 0.3941050535368049] Fitting Results: (array([ 0.39527969, -0.40290149]), 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: [0.39161452722373724, 0.3934144087676259, 0.3941050535368049] Fitting Results: (array([ 0.39561462, -0.49596868]), array([1.42947377e-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: [0.8701707082594794, 0.8699154703274417] Fitting Results: (array([0.86956487, 0.07572994]), 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: [0.8699154703274417, 0.8698104524933115] Fitting Results: (array([0.86963184, 0.06126426]), 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: [0.8701707082594794, 0.8699154703274417, 0.8698104524933115] Fitting Results: (array([0.86959489, 0.07153107]), array([1.73961872e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3952796934591882, 0.0003349275468190749] Vacancy Formation Energy: [0.8696318394840823, 3.694790422903438e-05] 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" 0.3952796934591882 "source-unit" "eV" "source-std-uncert-value" 0.0003349275468190749 } "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" [ "hcp" ] } "host-a" { "source-value" 3.195999999444588 "source-unit" "angstrom" } "host-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110842497021 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.8696318394840823 "source-unit" "eV" "source-std-uncert-value" 3.694790422903438e-05 } "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" [ "hcp" ] } "host-a" { "source-value" 3.195999999444588 "source-unit" "angstrom" } "host-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "host-c" { "source-value" 5.187110842497021 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.020002324446683 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.195999999444588 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1959999994445876 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.187110842497021 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } ]