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: Si diamond SW_LeeHwang_2012GGA_Si__MO_040570764911_001 [5.457114830613136] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.37134449 0. 0. ] [ 0. 16.37134449 0. ] [ 0. 0. 16.37134449]] Unrelaxed Cell Vector: [16.37134449183941, 0.0, 16.37134449183941, 0.0, 0.0, 16.37134449183941] Unrelaxed Cell Energy: -613.4054399882993 Energy of Unrelaxed Cell With Vacancy: -613.4054399882993 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:57 -607.725760* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839840 Iterations: 162 Function evaluations: 347 Current VFE: 2.83983999994598 Energy of Supercell: -613.4054399882993 Unrelaxed Cell Volume: 4387.862820042128 Current Relaxed Cell Volume: 4387.862820042128 Current Relaxation Volume: 0.0 Current Cell: [[16.37134449 0. 0. ] [ 0. 16.37134449 0. ] [ 0. 0. 16.37134449]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:57 -607.725760* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839840 Iterations: 162 Function evaluations: 355 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:59 -607.725760* 0.0000 Optimization terminated successfully. Current function value: 2.839840 Iterations: 174 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.83983999994598 Vacancy Formation Energy (unrelaxed): 2.83983999994598 Unrelaxed Cell Volume: 4387.862820042128 Relaxed Cell Volume: 4387.862820042128 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.37134449183941, 0.0, 16.37134449183941, 0.0, 0.0, 16.37134449183941] Unrelaxed Cell Vector: [16.37134449183941, 0.0, 16.37134449183941, 0.0, 0.0, 16.37134449183941] Relaxed Cell: [[16.37134449 0. 0. ] [ 0. 16.37134449 0. ] [ 0. 0. 16.37134449]] Unrelaxed Cell: [[16.37134449 0. 0. ] [ 0. 16.37134449 0. ] [ 0. 0. 16.37134449]] Supercell Size: 4 Unrelaxed Cell: [[21.82845932 0. 0. ] [ 0. 21.82845932 0. ] [ 0. 0. 21.82845932]] Unrelaxed Cell Vector: [21.828459322452545, 0.0, 21.828459322452545, 0.0, 0.0, 21.828459322452545] Unrelaxed Cell Energy: -1453.9980799722778 Energy of Unrelaxed Cell With Vacancy: -1453.9980799722778 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:01 -1448.318400* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839840 Iterations: 152 Function evaluations: 343 Current VFE: 2.839839999946207 Energy of Supercell: -1453.9980799722778 Unrelaxed Cell Volume: 10400.860017877643 Current Relaxed Cell Volume: 10400.860017877643 Current Relaxation Volume: 0.0 Current Cell: [[21.82845932 0. 0. ] [ 0. 21.82845932 0. ] [ 0. 0. 21.82845932]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:02 -1448.318400* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839840 Iterations: 156 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:05 -1448.318400* 0.0000 Optimization terminated successfully. Current function value: 2.839840 Iterations: 159 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.839839999946207 Vacancy Formation Energy (unrelaxed): 2.839839999946207 Unrelaxed Cell Volume: 10400.860017877643 Relaxed Cell Volume: 10400.860017877643 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.828459322452545, 0.0, 21.828459322452545, 0.0, 0.0, 21.828459322452545] Unrelaxed Cell Vector: [21.828459322452545, 0.0, 21.828459322452545, 0.0, 0.0, 21.828459322452545] Relaxed Cell: [[21.82845932 0. 0. ] [ 0. 21.82845932 0. ] [ 0. 0. 21.82845932]] Unrelaxed Cell: [[21.82845932 0. 0. ] [ 0. 21.82845932 0. ] [ 0. 0. 21.82845932]] Supercell Size: 5 Unrelaxed Cell: [[27.28557415 0. 0. ] [ 0. 27.28557415 0. ] [ 0. 0. 27.28557415]] Unrelaxed Cell Vector: [27.28557415306568, 0.0, 27.28557415306568, 0.0, 0.0, 27.28557415306568] Unrelaxed Cell Energy: -2839.8399999459175 Energy of Unrelaxed Cell With Vacancy: -2839.8399999459175 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:07 -2834.160320* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839840 Iterations: 146 Function evaluations: 339 Current VFE: 2.8398399999464345 Energy of Supercell: -2839.8399999459175 Unrelaxed Cell Volume: 20314.179722417284 Current Relaxed Cell Volume: 20314.179722417284 Current Relaxation Volume: 0.0 Current Cell: [[27.28557415 0. 0. ] [ 0. 27.28557415 0. ] [ 0. 0. 27.28557415]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:09 -2834.160320* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.839840 Iterations: 146 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:10 -2834.160320* 0.0000 Optimization terminated successfully. Current function value: 2.839840 Iterations: 157 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.8398399999464345 Vacancy Formation Energy (unrelaxed): 2.8398399999464345 Unrelaxed Cell Volume: 20314.179722417284 Relaxed Cell Volume: 20314.179722417284 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.28557415306568, 0.0, 27.28557415306568, 0.0, 0.0, 27.28557415306568] Unrelaxed Cell Vector: [27.28557415306568, 0.0, 27.28557415306568, 0.0, 0.0, 27.28557415306568] Relaxed Cell: [[27.28557415 0. 0. ] [ 0. 27.28557415 0. ] [ 0. 0. 27.28557415]] Unrelaxed Cell: [[27.28557415 0. 0. ] [ 0. 27.28557415 0. ] [ 0. 0. 27.28557415]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.83983999994598, 2.839839999946207, 2.8398399999464345] Formation Energy By Size: [2.83983999994598, 2.839839999946207, 2.8398399999464345] Relaxation Volume By Size: [0.0, 0.0, 0.0] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -1.06178841e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -1.06178841e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0. 0.] Fitting Results: (array([0., 0.]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -2.98163296e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -2.98163296e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0. 0.] Fitting Results: (array([0., 0.]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -1.45547386e-11]), array([7.23795963e-27]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -1.45547386e-11]), array([7.23795963e-27]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0. 0. 0.] Fitting Results: (array([0., 0.]), array([0.]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -9.32078809e-11, 2.09576887e-10]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -9.32078809e-11, 2.09576887e-10]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [0. 0. 0.] Fitting Results: (array([0., 0., 0.]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -5.71775174e-11, 3.17722687e-10]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -5.71775174e-11, 3.17722687e-10]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [0. 0. 0.] Fitting Results: (array([0., 0., 0.]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -4.54532086e-11, 6.61743907e-10]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [2.83984 2.83984 2.83984] Fitting Results: (array([ 2.83984000e+00, -4.54532086e-11, 6.61743907e-10]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [0. 0. 0.] Fitting Results: (array([0., 0., 0.]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.8398399999463706, 2.8398399999466717], [2.8398399999465034], [2.839839999946845], [2.83983999994679], [2.839839999946755]] Formation Energy Fits By Size: [[2.8398399999463706, 2.8398399999466717], [2.8398399999465034], [2.839839999946845], [2.83983999994679], [2.839839999946755]] Relaxation Volume Fits By Size: [[0.0, 0.0], [0.0], [0.0], [0.0], [0.0]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.8398399999466717 "source-unit" "eV" "source-std-uncert-value" 1.7319479184152442e-13 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-c" { "source-value" 5.457114830613136 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8398399999458195 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.457114830613136 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.8398399999466717 "source-unit" "eV" "source-std-uncert-value" 1.7319479184152442e-13 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-c" { "source-value" 5.457114830613136 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.8398399999458195 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.457114830613136 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.0 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-b" { "source-value" 5.457114830613136 "source-unit" "angstrom" } "host-c" { "source-value" 5.457114830613136 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]