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: Cd LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 hcp [2.800983773754492, 4.5740786091783585] 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 16:48:57 -77.363689 0.9960 MDMin: 1 16:48:59 -77.436990 0.8380 MDMin: 2 16:49:02 -77.576269 0.4858 MDMin: 3 16:49:05 -77.662904 0.1576 MDMin: 4 16:49:10 -77.694466 0.0603 MDMin: 5 16:49:17 -77.705102 0.0480 MDMin: 6 16:49:23 -77.708764 0.0263 MDMin: 7 16:49:28 -77.710449 0.0150 MDMin: 8 16:49:34 -77.711712 0.0119 MDMin: 9 16:49:38 -77.712826 0.0098 MDMin: 10 16:49:43 -77.713770 0.0099 MDMin: 11 16:49:48 -77.714472 0.0334 MDMin: 12 16:49:54 -77.714793 0.0636 MDMin: 13 16:49:59 -77.714860 0.0436 MDMin: 14 16:50:03 -77.714966 0.0117 MDMin: 15 16:50:07 -77.715088 0.0048 MDMin: 16 16:50:10 -77.715227 0.0044 MDMin: 17 16:50:13 -77.715388 0.0041 MDMin: 18 16:50:19 -77.715559 0.0038 MDMin: 19 16:50:23 -77.715744 0.0059 MDMin: 20 16:50:26 -77.715920 0.0137 MDMin: 21 16:50:30 -77.716067 0.0304 MDMin: 22 16:50:34 -77.716117 0.0066 MDMin: 23 16:50:38 -77.716162 0.0026 MDMin: 24 16:50:42 -77.716219 0.0025 MDMin: 25 16:50:46 -77.716284 0.0024 MDMin: 26 16:50:49 -77.716360 0.0023 MDMin: 27 16:50:54 -77.716438 0.0021 MDMin: 28 16:50:59 -77.716525 0.0028 MDMin: 29 16:51:03 -77.716607 0.0072 MDMin: 30 16:51:08 -77.716679 0.0160 MDMin: 31 16:51:13 -77.716705 0.0053 MDMin: 32 16:51:17 -77.716726 0.0016 MDMin: 33 16:51:21 -77.716754 0.0015 MDMin: 34 16:51:25 -77.716785 0.0015 MDMin: 35 16:51:29 -77.716822 0.0014 MDMin: 36 16:51:34 -77.716861 0.0014 MDMin: 37 16:51:37 -77.716904 0.0012 MDMin: 38 16:51:40 -77.716948 0.0021 MDMin: 39 16:51:44 -77.716993 0.0055 MDMin: 40 16:51:48 -77.717028 0.0117 MDMin: 41 16:51:52 -77.717041 0.0021 MDMin: 42 16:51:56 -77.717054 0.0010 Optimization terminated successfully. Current function value: 77.715741 Iterations: 15 Function evaluations: 30 Formation Energy: 0.31023307988125737 Migration Energy: 0.23550165279239366 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:52:24 -134.566529 0.9966 MDMin: 1 16:52:29 -134.639921 0.8384 MDMin: 2 16:52:34 -134.779329 0.4858 MDMin: 3 16:52:39 -134.865954 0.1575 MDMin: 4 16:52:44 -134.897400 0.0593 MDMin: 5 16:52:48 -134.908002 0.0478 MDMin: 6 16:52:50 -134.911590 0.0268 MDMin: 7 16:52:52 -134.913209 0.0146 MDMin: 8 16:52:58 -134.914401 0.0114 MDMin: 9 16:53:04 -134.915451 0.0092 MDMin: 10 16:53:09 -134.916344 0.0094 MDMin: 11 16:53:11 -134.917041 0.0328 MDMin: 12 16:53:14 -134.917353 0.0628 MDMin: 13 16:53:19 -134.917424 0.0414 MDMin: 14 16:53:23 -134.917532 0.0096 MDMin: 15 16:53:26 -134.917656 0.0046 MDMin: 16 16:53:30 -134.917803 0.0042 MDMin: 17 16:53:35 -134.917970 0.0039 MDMin: 18 16:53:38 -134.918151 0.0036 MDMin: 19 16:53:42 -134.918342 0.0057 MDMin: 20 16:53:46 -134.918523 0.0136 MDMin: 21 16:53:51 -134.918677 0.0318 MDMin: 22 16:53:55 -134.918730 0.0082 MDMin: 23 16:54:00 -134.918775 0.0026 MDMin: 24 16:54:05 -134.918831 0.0026 MDMin: 25 16:54:09 -134.918894 0.0025 MDMin: 26 16:54:14 -134.918969 0.0023 MDMin: 27 16:54:16 -134.919049 0.0022 MDMin: 28 16:54:20 -134.919132 0.0021 MDMin: 29 16:54:24 -134.919219 0.0050 MDMin: 30 16:54:28 -134.919296 0.0129 MDMin: 31 16:54:31 -134.919336 0.0135 MDMin: 32 16:54:36 -134.919347 0.0054 MDMin: 33 16:54:41 -134.919365 0.0016 MDMin: 34 16:54:46 -134.919389 0.0016 MDMin: 35 16:54:49 -134.919416 0.0015 MDMin: 36 16:54:52 -134.919449 0.0014 MDMin: 37 16:54:56 -134.919485 0.0014 MDMin: 38 16:54:59 -134.919523 0.0013 MDMin: 39 16:55:01 -134.919564 0.0013 MDMin: 40 16:55:04 -134.919605 0.0017 MDMin: 41 16:55:06 -134.919647 0.0035 MDMin: 42 16:55:09 -134.919677 0.0099 MDMin: 43 16:55:13 -134.919696 0.0039 MDMin: 44 16:55:16 -134.919706 0.0009 Optimization terminated successfully. Current function value: 134.918392 Iterations: 15 Function evaluations: 30 Formation Energy: 0.31019691271450256 Migration Energy: 0.2360533253174424 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:55:42 -214.399541 0.9966 MDMin: 1 16:55:47 -214.472926 0.8384 MDMin: 2 16:55:51 -214.612322 0.4858 MDMin: 3 16:55:57 -214.698933 0.1575 MDMin: 4 16:56:01 -214.730349 0.0592 MDMin: 5 16:56:05 -214.740917 0.0478 MDMin: 6 16:56:08 -214.744501 0.0266 MDMin: 7 16:56:13 -214.746124 0.0148 MDMin: 8 16:56:16 -214.747314 0.0112 MDMin: 9 16:56:18 -214.748346 0.0092 MDMin: 10 16:56:19 -214.749213 0.0097 MDMin: 11 16:56:21 -214.749866 0.0348 MDMin: 12 16:56:22 -214.750153 0.0559 MDMin: 13 16:56:23 -214.750225 0.0338 MDMin: 14 16:56:24 -214.750327 0.0066 MDMin: 15 16:56:26 -214.750449 0.0045 MDMin: 16 16:56:27 -214.750594 0.0041 MDMin: 17 16:56:30 -214.750760 0.0038 MDMin: 18 16:56:33 -214.750941 0.0035 MDMin: 19 16:56:36 -214.751129 0.0040 MDMin: 20 16:56:39 -214.751315 0.0099 MDMin: 21 16:56:43 -214.751487 0.0277 MDMin: 22 16:56:46 -214.751564 0.0244 MDMin: 23 16:56:50 -214.751586 0.0105 MDMin: 24 16:56:52 -214.751624 0.0025 MDMin: 25 16:56:54 -214.751672 0.0024 MDMin: 26 16:56:57 -214.751732 0.0023 MDMin: 27 16:56:59 -214.751799 0.0023 MDMin: 28 16:57:01 -214.751873 0.0021 MDMin: 29 16:57:04 -214.751955 0.0020 MDMin: 30 16:57:07 -214.752035 0.0019 MDMin: 31 16:57:09 -214.752121 0.0031 MDMin: 32 16:57:12 -214.752197 0.0081 MDMin: 33 16:57:14 -214.752249 0.0146 MDMin: 34 16:57:15 -214.752259 0.0072 MDMin: 35 16:57:18 -214.752275 0.0014 MDMin: 36 16:57:20 -214.752295 0.0014 MDMin: 37 16:57:22 -214.752320 0.0014 MDMin: 38 16:57:24 -214.752346 0.0013 MDMin: 39 16:57:26 -214.752378 0.0012 MDMin: 40 16:57:28 -214.752409 0.0016 MDMin: 41 16:57:30 -214.752444 0.0035 MDMin: 42 16:57:32 -214.752475 0.0085 MDMin: 43 16:57:34 -214.752493 0.0089 MDMin: 44 16:57:37 -214.752500 0.0014 MDMin: 45 16:57:40 -214.752510 0.0010 Optimization terminated successfully. Current function value: 214.751197 Iterations: 15 Function evaluations: 30 Formation Energy: 0.3101879752649097 Migration Energy: 0.23624878720249853 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.23550165279239366, 0.31023307988125737] [6, 0.2360533253174424, 0.31019691271450256] [7, 0.23624878720249853, 0.3101879752649097] [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: [0.23550165279239366, 0.2360533253174424] Fitting Results: (array([ 0.23681112, -0.16368306]), 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: [0.2360533253174424, 0.23624878720249853] Fitting Results: (array([ 0.23658123, -0.11402662]), 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: [0.23550165279239366, 0.2360533253174424, 0.23624878720249853] Fitting Results: (array([ 0.23670806, -0.14926958]), array([2.04987761e-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: [0.31023307988125737, 0.31019691271450256] Fitting Results: (array([0.31014723, 0.01073092]), 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: [0.31019691271450256, 0.3101879752649097] Fitting Results: (array([0.31017277, 0.00521384]), 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: [0.31023307988125737, 0.31019691271450256, 0.3101879752649097] Fitting Results: (array([0.31015868, 0.00912951]), array([2.53043288e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.2365812263140901, 0.00012683138615995904] Vacancy Formation Energy: [0.31017277456324, 1.4091596028276143e-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" 0.2365812263140901 "source-unit" "eV" "source-std-uncert-value" 0.00012683138615995904 } "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" 2.800983773754492 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-c" { "source-value" 4.5740786091783585 "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" [ "Cd" ] } } { "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" 0.31017277456324 "source-unit" "eV" "source-std-uncert-value" 1.4091596028276143e-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" 2.800983773754492 "source-unit" "angstrom" } "host-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "host-c" { "source-value" 4.5740786091783585 "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" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.6286062297704836 "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" 2.800983773754492 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.800983773754492 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.5740786091783585 "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" [ "Cd" ] } } ]