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_ZhouJohnsonWadley_2004_Mg__MO_137404467969_005 hcp [3.197071503532883, 5.211228369439149] 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 10:21:22 -384.466985 0.9632 MDMin: 1 10:21:22 -384.537689 0.8429 MDMin: 2 10:21:24 -384.686173 0.5423 MDMin: 3 10:21:24 -384.798579 0.2070 MDMin: 4 10:21:26 -384.849096 0.0701 MDMin: 5 10:21:27 -384.868209 0.0550 MDMin: 6 10:21:27 -384.874056 0.0418 MDMin: 7 10:21:28 -384.876230 0.0217 MDMin: 8 10:21:30 -384.877823 0.0154 MDMin: 9 10:21:31 -384.879371 0.0137 MDMin: 10 10:21:32 -384.880743 0.0114 MDMin: 11 10:21:33 -384.881998 0.0107 MDMin: 12 10:21:34 -384.882951 0.0394 MDMin: 13 10:21:35 -384.883318 0.0626 MDMin: 14 10:21:36 -384.883337 0.0495 MDMin: 15 10:21:37 -384.883418 0.0163 MDMin: 16 10:21:37 -384.883555 0.0068 MDMin: 17 10:21:38 -384.883776 0.0056 MDMin: 18 10:21:39 -384.883977 0.0051 MDMin: 19 10:21:40 -384.884217 0.0076 MDMin: 20 10:21:41 -384.884458 0.0122 MDMin: 21 10:21:41 -384.884639 0.0214 MDMin: 22 10:21:42 -384.884745 0.0107 MDMin: 23 10:21:43 -384.884832 0.0035 MDMin: 24 10:21:44 -384.884931 0.0034 MDMin: 25 10:21:45 -384.885019 0.0031 MDMin: 26 10:21:45 -384.885119 0.0032 MDMin: 27 10:21:46 -384.885251 0.0044 MDMin: 28 10:21:47 -384.885342 0.0104 MDMin: 29 10:21:47 -384.885447 0.0167 MDMin: 30 10:21:48 -384.885489 0.0024 MDMin: 31 10:21:49 -384.885537 0.0021 MDMin: 32 10:21:50 -384.885565 0.0021 MDMin: 33 10:21:51 -384.885615 0.0019 MDMin: 34 10:21:52 -384.885688 0.0019 MDMin: 35 10:21:53 -384.885757 0.0023 MDMin: 36 10:21:53 -384.885852 0.0052 MDMin: 37 10:21:54 -384.885915 0.0116 MDMin: 38 10:21:55 -384.885922 0.0074 MDMin: 39 10:21:56 -384.885923 0.0014 MDMin: 40 10:21:57 -384.885952 0.0013 MDMin: 41 10:21:57 -384.885948 0.0012 MDMin: 42 10:21:58 -384.885987 0.0012 MDMin: 43 10:21:58 -384.886014 0.0012 MDMin: 44 10:21:59 -384.886076 0.0014 MDMin: 45 10:22:00 -384.886100 0.0019 MDMin: 46 10:22:00 -384.886126 0.0028 MDMin: 47 10:22:01 -384.886166 0.0064 MDMin: 48 10:22:02 -384.886187 0.0038 MDMin: 49 10:22:03 -384.886196 0.0009 Optimization terminated successfully. Current function value: 384.883923 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6521280412088117 Migration Energy: 0.41739111781714655 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:22:05 -666.565045 0.9658 MDMin: 1 10:22:06 -666.636125 0.8449 MDMin: 2 10:22:07 -666.785253 0.5430 MDMin: 3 10:22:08 -666.897936 0.2066 MDMin: 4 10:22:09 -666.948544 0.0684 MDMin: 5 10:22:09 -666.967509 0.0549 MDMin: 6 10:22:10 -666.972851 0.0432 MDMin: 7 10:22:11 -666.974806 0.0217 MDMin: 8 10:22:12 -666.976303 0.0151 MDMin: 9 10:22:13 -666.977684 0.0133 MDMin: 10 10:22:14 -666.979107 0.0108 MDMin: 11 10:22:15 -666.980413 0.0092 MDMin: 12 10:22:16 -666.981503 0.0127 MDMin: 13 10:22:16 -666.982462 0.0513 MDMin: 14 10:22:17 -666.982580 0.0085 MDMin: 15 10:22:18 -666.982740 0.0053 MDMin: 16 10:22:19 -666.982936 0.0051 MDMin: 17 10:22:20 -666.983140 0.0045 MDMin: 18 10:22:21 -666.983351 0.0048 MDMin: 19 10:22:22 -666.983610 0.0073 MDMin: 20 10:22:22 -666.983838 0.0167 MDMin: 21 10:22:23 -666.983977 0.0148 MDMin: 22 10:22:24 -666.984009 0.0048 MDMin: 23 10:22:25 -666.984064 0.0033 MDMin: 24 10:22:26 -666.984132 0.0030 MDMin: 25 10:22:28 -666.984208 0.0029 MDMin: 26 10:22:29 -666.984320 0.0027 MDMin: 27 10:22:30 -666.984406 0.0031 MDMin: 28 10:22:31 -666.984520 0.0079 MDMin: 29 10:22:32 -666.984604 0.0214 MDMin: 30 10:22:32 -666.984640 0.0046 MDMin: 31 10:22:33 -666.984674 0.0020 MDMin: 32 10:22:34 -666.984707 0.0019 MDMin: 33 10:22:35 -666.984749 0.0018 MDMin: 34 10:22:36 -666.984780 0.0017 MDMin: 35 10:22:37 -666.984817 0.0016 MDMin: 36 10:22:38 -666.984864 0.0029 MDMin: 37 10:22:38 -666.984941 0.0067 MDMin: 38 10:22:39 -666.984995 0.0119 MDMin: 39 10:22:40 -666.985008 0.0017 MDMin: 40 10:22:40 -666.985018 0.0012 MDMin: 41 10:22:41 -666.985032 0.0012 MDMin: 42 10:22:42 -666.985043 0.0011 MDMin: 43 10:22:42 -666.985072 0.0011 MDMin: 44 10:22:43 -666.985103 0.0015 MDMin: 45 10:22:44 -666.985150 0.0036 MDMin: 46 10:22:45 -666.985186 0.0072 MDMin: 47 10:22:46 -666.985201 0.0044 MDMin: 48 10:22:46 -666.985211 0.0009 Optimization terminated successfully. Current function value: 666.982935 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6543365039302671 Migration Energy: 0.4186875688650389 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:22:50 -1060.264982 0.9662 MDMin: 1 10:22:50 -1060.336122 0.8452 MDMin: 2 10:22:51 -1060.485326 0.5430 MDMin: 3 10:22:52 -1060.597915 0.2063 MDMin: 4 10:22:53 -1060.648030 0.0679 MDMin: 5 10:22:54 -1060.666873 0.0549 MDMin: 6 10:22:55 -1060.672363 0.0427 MDMin: 7 10:22:56 -1060.674461 0.0219 MDMin: 8 10:22:56 -1060.675889 0.0148 MDMin: 9 10:22:57 -1060.677302 0.0130 MDMin: 10 10:22:58 -1060.678758 0.0106 MDMin: 11 10:23:00 -1060.680171 0.0088 MDMin: 12 10:23:01 -1060.681353 0.0120 MDMin: 13 10:23:01 -1060.682241 0.0485 MDMin: 14 10:23:03 -1060.682446 0.0128 MDMin: 15 10:23:03 -1060.682553 0.0051 MDMin: 16 10:23:04 -1060.682709 0.0049 MDMin: 17 10:23:05 -1060.682903 0.0046 MDMin: 18 10:23:06 -1060.683125 0.0044 MDMin: 19 10:23:06 -1060.683273 0.0040 MDMin: 20 10:23:07 -1060.683491 0.0061 MDMin: 21 10:23:08 -1060.683678 0.0149 MDMin: 22 10:23:09 -1060.683801 0.0293 MDMin: 23 10:23:11 -1060.683823 0.0127 MDMin: 24 10:23:11 -1060.683855 0.0030 MDMin: 25 10:23:12 -1060.683947 0.0030 MDMin: 26 10:23:12 -1060.684049 0.0028 MDMin: 27 10:23:12 -1060.684152 0.0027 MDMin: 28 10:23:13 -1060.684230 0.0025 MDMin: 29 10:23:13 -1060.684276 0.0040 MDMin: 30 10:23:14 -1060.684350 0.0092 MDMin: 31 10:23:14 -1060.684442 0.0160 MDMin: 32 10:23:15 -1060.684461 0.0040 MDMin: 33 10:23:16 -1060.684515 0.0019 MDMin: 34 10:23:16 -1060.684551 0.0019 MDMin: 35 10:23:17 -1060.684609 0.0018 MDMin: 36 10:23:18 -1060.684666 0.0018 MDMin: 37 10:23:18 -1060.684715 0.0024 MDMin: 38 10:23:19 -1060.684800 0.0054 MDMin: 39 10:23:19 -1060.684835 0.0104 MDMin: 40 10:23:20 -1060.684848 0.0045 MDMin: 41 10:23:21 -1060.684872 0.0014 MDMin: 42 10:23:21 -1060.684876 0.0013 MDMin: 43 10:23:22 -1060.684908 0.0012 MDMin: 44 10:23:23 -1060.684934 0.0012 MDMin: 45 10:23:23 -1060.685002 0.0015 MDMin: 46 10:23:24 -1060.685041 0.0033 MDMin: 47 10:23:25 -1060.685071 0.0072 MDMin: 48 10:23:26 -1060.685085 0.0098 MDMin: 49 10:23:27 -1060.685085 0.0009 Optimization terminated successfully. Current function value: 1060.682817 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6574503177180304 Migration Energy: 0.4192033218175766 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.41739111781714655, 0.6521280412088117] [6, 0.4186875688650389, 0.6543365039302671] [7, 0.4192033218175766, 0.6574503177180304] [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: [0.41739111781714655, 0.4186875688650389] Fitting Results: (array([ 0.42046841, -0.3846613 ]), 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: [0.4186875688650389, 0.4192033218175766] Fitting Results: (array([ 0.42008051, -0.30087484]), 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: [0.41739111781714655, 0.4186875688650389, 0.4192033218175766] Fitting Results: (array([ 0.42029451, -0.36034111]), array([5.83612277e-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: [0.6521280412088117, 0.6543365039302671] Fitting Results: (array([ 0.65737011, -0.65525817]), 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: [0.6543365039302671, 0.6574503177180304] Fitting Results: (array([ 0.66274625, -1.81650579]), 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: [0.6521280412088117, 0.6543365039302671, 0.6574503177180304] Fitting Results: (array([ 0.65978022, -0.99232654]), array([1.12105371e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.42008050794157775, 0.00021400552359868152] Vacancy Formation Energy: [0.6627462529791082, 0.0029660330285076197] 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" 0.42008050794157775 "source-unit" "eV" "source-std-uncert-value" 0.00021400552359868152 } "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" 3.197071503532883 "source-unit" "angstrom" } "host-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-c" { "source-value" 5.211228369439149 "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" 0.6627462529791082 "source-unit" "eV" "source-std-uncert-value" 0.0029660330285076197 } "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" 3.197071503532883 "source-unit" "angstrom" } "host-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "host-c" { "source-value" 5.211228369439149 "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" -3.1000276510329186 "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" 3.197071503532883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.197071503532883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.211228369439149 "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" ] } } ]