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 MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 hcp [3.180163174029437, 5.193184716774601] 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 10:25:46 -373.962462 0.7581 MDMin: 1 10:25:46 -374.008674 0.6853 MDMin: 2 10:25:48 -374.114861 0.4907 MDMin: 3 10:25:49 -374.212782 0.2455 MDMin: 4 10:25:49 -374.266580 0.1059 MDMin: 5 10:25:49 -374.288510 0.0637 MDMin: 6 10:25:49 -374.295732 0.0351 MDMin: 7 10:25:50 -374.297425 0.0454 MDMin: 8 10:25:50 -374.298095 0.0330 MDMin: 9 10:25:51 -374.298696 0.0160 MDMin: 10 10:25:52 -374.299228 0.0137 MDMin: 11 10:25:52 -374.299735 0.0118 MDMin: 12 10:25:53 -374.300250 0.0100 MDMin: 13 10:25:53 -374.300737 0.0110 MDMin: 14 10:25:54 -374.301132 0.0279 MDMin: 15 10:25:55 -374.301233 0.0116 MDMin: 16 10:25:56 -374.301277 0.0061 MDMin: 17 10:25:57 -374.301350 0.0043 MDMin: 18 10:25:57 -374.301442 0.0038 MDMin: 19 10:25:58 -374.301552 0.0033 MDMin: 20 10:25:59 -374.301674 0.0030 MDMin: 21 10:26:00 -374.301803 0.0030 MDMin: 22 10:26:01 -374.301934 0.0062 MDMin: 23 10:26:01 -374.302044 0.0172 MDMin: 24 10:26:02 -374.302074 0.0044 MDMin: 25 10:26:03 -374.302103 0.0018 MDMin: 26 10:26:04 -374.302141 0.0017 MDMin: 27 10:26:04 -374.302186 0.0016 MDMin: 28 10:26:05 -374.302238 0.0015 MDMin: 29 10:26:06 -374.302295 0.0019 MDMin: 30 10:26:07 -374.302356 0.0056 MDMin: 31 10:26:08 -374.302410 0.0133 MDMin: 32 10:26:09 -374.302432 0.0085 MDMin: 33 10:26:10 -374.302445 0.0012 MDMin: 34 10:26:11 -374.302462 0.0012 MDMin: 35 10:26:12 -374.302485 0.0012 MDMin: 36 10:26:13 -374.302512 0.0011 MDMin: 37 10:26:14 -374.302542 0.0011 MDMin: 38 10:26:15 -374.302576 0.0010 MDMin: 39 10:26:16 -374.302612 0.0032 MDMin: 40 10:26:17 -374.302647 0.0089 MDMin: 41 10:26:17 -374.302665 0.0114 MDMin: 42 10:26:18 -374.302668 0.0061 MDMin: 43 10:26:19 -374.302676 0.0008 Optimization terminated successfully. Current function value: 374.298266 Iterations: 15 Function evaluations: 30 Formation Energy: 0.904333455086828 Migration Energy: 0.6403260632617958 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:26:24 -648.674532 0.7590 MDMin: 1 10:26:25 -648.720846 0.6861 MDMin: 2 10:26:26 -648.827236 0.4911 MDMin: 3 10:26:27 -648.925286 0.2455 MDMin: 4 10:26:28 -648.979109 0.1059 MDMin: 5 10:26:29 -649.000942 0.0638 MDMin: 6 10:26:30 -649.007857 0.0336 MDMin: 7 10:26:30 -649.009653 0.0412 MDMin: 8 10:26:31 -649.010324 0.0263 MDMin: 9 10:26:33 -649.010934 0.0155 MDMin: 10 10:26:34 -649.011477 0.0132 MDMin: 11 10:26:35 -649.012042 0.0113 MDMin: 12 10:26:36 -649.012613 0.0094 MDMin: 13 10:26:36 -649.013147 0.0148 MDMin: 14 10:26:37 -649.013508 0.0396 MDMin: 15 10:26:38 -649.013542 0.0253 MDMin: 16 10:26:39 -649.013620 0.0058 MDMin: 17 10:26:40 -649.013721 0.0049 MDMin: 18 10:26:41 -649.013842 0.0043 MDMin: 19 10:26:42 -649.013980 0.0038 MDMin: 20 10:26:43 -649.014128 0.0033 MDMin: 21 10:26:44 -649.014276 0.0063 MDMin: 22 10:26:45 -649.014405 0.0141 MDMin: 23 10:26:46 -649.014458 0.0115 MDMin: 24 10:26:47 -649.014481 0.0029 MDMin: 25 10:26:48 -649.014516 0.0020 MDMin: 26 10:26:49 -649.014561 0.0018 MDMin: 27 10:26:49 -649.014613 0.0018 MDMin: 28 10:26:50 -649.014671 0.0019 MDMin: 29 10:26:51 -649.014734 0.0031 MDMin: 30 10:26:52 -649.014796 0.0062 MDMin: 31 10:26:52 -649.014839 0.0117 MDMin: 32 10:26:53 -649.014851 0.0026 MDMin: 33 10:26:54 -649.014871 0.0012 MDMin: 34 10:26:55 -649.014894 0.0011 MDMin: 35 10:26:56 -649.014922 0.0011 MDMin: 36 10:26:57 -649.014954 0.0013 MDMin: 37 10:26:58 -649.014988 0.0023 MDMin: 38 10:26:59 -649.015021 0.0044 MDMin: 39 10:27:00 -649.015045 0.0065 MDMin: 40 10:27:02 -649.015055 0.0008 Optimization terminated successfully. Current function value: 649.010653 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9042547025130716 Migration Energy: 0.6405181239090325 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:27:09 -1032.064213 0.7597 MDMin: 1 10:27:11 -1032.110599 0.6867 MDMin: 2 10:27:12 -1032.217136 0.4915 MDMin: 3 10:27:13 -1032.315276 0.2455 MDMin: 4 10:27:14 -1032.369107 0.1059 MDMin: 5 10:27:16 -1032.390915 0.0638 MDMin: 6 10:27:17 -1032.397741 0.0334 MDMin: 7 10:27:18 -1032.399535 0.0403 MDMin: 8 10:27:20 -1032.400179 0.0252 MDMin: 9 10:27:22 -1032.400773 0.0153 MDMin: 10 10:27:23 -1032.401311 0.0131 MDMin: 11 10:27:23 -1032.401877 0.0110 MDMin: 12 10:27:24 -1032.402454 0.0092 MDMin: 13 10:27:25 -1032.403000 0.0152 MDMin: 14 10:27:26 -1032.403379 0.0410 MDMin: 15 10:27:27 -1032.403421 0.0234 MDMin: 16 10:27:28 -1032.403515 0.0072 MDMin: 17 10:27:29 -1032.403622 0.0049 MDMin: 18 10:27:30 -1032.403752 0.0044 MDMin: 19 10:27:31 -1032.403899 0.0039 MDMin: 20 10:27:32 -1032.404056 0.0045 MDMin: 21 10:27:33 -1032.404212 0.0069 MDMin: 22 10:27:34 -1032.404331 0.0122 MDMin: 23 10:27:35 -1032.404376 0.0034 MDMin: 24 10:27:36 -1032.404424 0.0023 MDMin: 25 10:27:37 -1032.404482 0.0021 MDMin: 26 10:27:38 -1032.404549 0.0020 MDMin: 27 10:27:39 -1032.404622 0.0040 MDMin: 28 10:27:40 -1032.404695 0.0085 MDMin: 29 10:27:42 -1032.404751 0.0155 MDMin: 30 10:27:43 -1032.404771 0.0016 MDMin: 31 10:27:45 -1032.404796 0.0013 MDMin: 32 10:27:46 -1032.404826 0.0012 MDMin: 33 10:27:47 -1032.404862 0.0011 MDMin: 34 10:27:48 -1032.404903 0.0012 MDMin: 35 10:27:48 -1032.404946 0.0027 MDMin: 36 10:27:49 -1032.404989 0.0069 MDMin: 37 10:27:50 -1032.405020 0.0133 MDMin: 38 10:27:51 -1032.405027 0.0033 MDMin: 39 10:27:52 -1032.405040 0.0011 MDMin: 40 10:27:53 -1032.405057 0.0009 Optimization terminated successfully. Current function value: 1032.400657 Iterations: 15 Function evaluations: 30 Formation Energy: 0.904221299779465 Migration Energy: 0.6405198852244212 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6403260632617958, 0.904333455086828] [6, 0.6405181239090325, 0.9042547025130716] [7, 0.6405198852244212, 0.904221299779465] [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: [0.6403260632617958, 0.6405181239090325] Fitting Results: (array([ 0.64078194, -0.05698503]), 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: [0.6405181239090325, 0.6405198852244212] Fitting Results: (array([ 0.64052288, -0.0010275 ]), 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: [0.6403260632617958, 0.6405181239090325, 0.6405198852244212] Fitting Results: (array([ 0.64066581, -0.04074257]), array([2.60311762e-09]), 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: [0.904333455086828, 0.9042547025130716] Fitting Results: (array([0.90414653, 0.02336615]), 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: [0.9042547025130716, 0.904221299779465] Fitting Results: (array([0.90416449, 0.01948616]), 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: [0.904333455086828, 0.9042547025130716, 0.904221299779465] Fitting Results: (array([0.90415458, 0.02223993]), array([1.25152235e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6405228808474447, 0.00014292548311434228] Vacancy Formation Energy: [0.9041644888309689, 9.910192209194868e-06] 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" 0.6405228808474447 "source-unit" "eV" "source-std-uncert-value" 0.00014292548311434228 } "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" 3.180163174029437 "source-unit" "angstrom" } "host-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "host-c" { "source-value" 5.193184716774601 "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" 0.9041644888309689 "source-unit" "eV" "source-std-uncert-value" 9.910192209194868e-06 } "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" 3.180163174029437 "source-unit" "angstrom" } "host-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "host-c" { "source-value" 5.193184716774601 "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" -3.0188186812779736 "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" 3.180163174029437 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.180163174029437 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.193184716774601 "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" ] } } ]