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: He LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 hcp [0.5446350638973406, 0.8894030781340314] 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 14:06:06 -1.931074 0.1270 MDMin: 1 14:06:36 -1.932301 0.1135 MDMin: 2 14:07:07 -1.935033 0.0805 MDMin: 3 14:07:37 -1.937465 0.0429 MDMin: 4 14:08:08 -1.938738 0.0140 MDMin: 5 14:08:39 -1.939298 0.0060 MDMin: 6 14:09:09 -1.939550 0.0038 MDMin: 7 14:09:40 -1.939644 0.0037 MDMin: 8 14:10:11 -1.939672 0.0015 MDMin: 9 14:10:41 -1.939689 0.0013 MDMin: 10 14:11:12 -1.939706 0.0011 MDMin: 11 14:11:42 -1.939722 0.0014 MDMin: 12 14:12:12 -1.939735 0.0031 MDMin: 13 14:12:42 -1.939744 0.0061 MDMin: 14 14:13:13 -1.939749 0.0018 MDMin: 15 14:13:43 -1.939752 0.0006 Optimization terminated successfully. Current function value: 1.939720 Iterations: 15 Function evaluations: 30 Formation Energy: 0.007746304462944442 Migration Energy: 0.005923393582323966 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:16:31 -3.358769 0.1280 MDMin: 1 14:17:08 -3.360013 0.1143 MDMin: 2 14:17:44 -3.362781 0.0810 MDMin: 3 14:18:20 -3.365238 0.0431 MDMin: 4 14:18:57 -3.366515 0.0140 MDMin: 5 14:19:33 -3.367075 0.0058 MDMin: 6 14:20:09 -3.367326 0.0038 MDMin: 7 14:20:45 -3.367415 0.0039 MDMin: 8 14:21:22 -3.367437 0.0015 MDMin: 9 14:21:58 -3.367454 0.0012 MDMin: 10 14:22:35 -3.367470 0.0010 MDMin: 11 14:23:11 -3.367486 0.0011 MDMin: 12 14:23:48 -3.367499 0.0026 MDMin: 13 14:24:24 -3.367509 0.0056 MDMin: 14 14:25:00 -3.367514 0.0027 MDMin: 15 14:25:36 -3.367517 0.0006 Optimization terminated successfully. Current function value: 3.367485 Iterations: 15 Function evaluations: 30 Formation Energy: 0.007745783506522219 Migration Energy: 0.005937536727096404 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 14:29:31 -5.351383 0.1280 MDMin: 1 14:30:17 -5.352628 0.1143 MDMin: 2 14:31:02 -5.355395 0.0810 MDMin: 3 14:31:48 -5.357852 0.0431 MDMin: 4 14:32:32 -5.359129 0.0140 MDMin: 5 14:33:15 -5.359688 0.0058 MDMin: 6 14:33:59 -5.359939 0.0038 MDMin: 7 14:34:43 -5.360027 0.0039 MDMin: 8 14:35:27 -5.360049 0.0015 MDMin: 9 14:36:12 -5.360066 0.0012 MDMin: 10 14:36:56 -5.360082 0.0010 MDMin: 11 14:37:39 -5.360096 0.0011 MDMin: 12 14:38:24 -5.360109 0.0025 MDMin: 13 14:39:08 -5.360119 0.0055 MDMin: 14 14:39:52 -5.360124 0.0027 MDMin: 15 14:40:36 -5.360126 0.0006 Optimization terminated successfully. Current function value: 5.360094 Iterations: 15 Function evaluations: 30 Formation Energy: 0.007745727050362916 Migration Energy: 0.005942291734768013 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.005923393582323966, 0.007746304462944442] [6, 0.005937536727096404, 0.007745783506522219] [7, 0.005942291734768013, 0.007745727050362916] [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: [0.005923393582323966, 0.005937536727096404] Fitting Results: (array([ 0.00595696, -0.00419632]), 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: [0.005937536727096404, 0.005942291734768013] Fitting Results: (array([ 0.00595038, -0.00277393]), 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: [0.005923393582323966, 0.005937536727096404, 0.005942291734768013] Fitting Results: (array([ 0.00595401, -0.00378345]), array([1.68195044e-12]), 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: [0.007746304462944442, 0.007745783506522219] Fitting Results: (array([0.00774507, 0.00015457]), 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: [0.007745783506522219, 0.007745727050362916] Fitting Results: (array([7.74563103e-03, 3.29348341e-05]), 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: [0.007746304462944442, 0.007745783506522219, 0.007745727050362916] Fitting Results: (array([0.00774532, 0.00011926]), array([1.22996114e-14]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.005950378991910277, 9.433978033954149e-06] Vacancy Formation Energy: [0.007745631030438433, 6.165101366927004e-06] FIRE Uncertainty: 6.157268464868082e-06 [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" 0.005950378991910277 "source-unit" "eV" "source-std-uncert-value" 9.433978033954149e-06 } "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" 0.5446350638973406 "source-unit" "angstrom" } "host-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "host-c" { "source-value" 0.8894030781340314 "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" [ "He" ] } } { "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" 0.007745631030438433 "source-unit" "eV" "source-std-uncert-value" 6.165101366927004e-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" 0.5446350638973406 "source-unit" "angstrom" } "host-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "host-c" { "source-value" 0.8894030781340314 "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" [ "He" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.015689875164540776 "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" 0.5446350638973406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 0.5446350638973406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 0.8894030781340314 "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" [ "He" ] } } ]