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 Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_003 [5.43094974756] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] Unrelaxed Cell Vector: [16.29284924268, 0.0, 16.29284924268, 0.0, 0.0, 16.29284924268] Unrelaxed Cell Energy: -1000.07999998 Energy of Unrelaxed Cell With Vacancy: -1000.07999998 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:35:13 -990.820000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 152 Function evaluations: 344 Current VFE: 4.62999999991 Energy of Supercell: -1000.07999998 Unrelaxed Cell Volume: 4325.04984592 Current Relaxed Cell Volume: 4325.04984592 Current Relaxation Volume: 0.0 Current Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:35:15 -990.820000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 166 Function evaluations: 354 Step Time Energy fmax FIRE: 0 00:35:18 -990.820000 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 172 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.62999999991 Vacancy Formation Energy (unrelaxed): 4.62999999991 Unrelaxed Cell Volume: 4325.04984592 Relaxed Cell Volume: 4325.04984592 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.29284924268, 0.0, 16.29284924268, 0.0, 0.0, 16.29284924268] Unrelaxed Cell Vector: [16.29284924268, 0.0, 16.29284924268, 0.0, 0.0, 16.29284924268] Relaxed Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] Unrelaxed Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] Supercell Size: 4 Unrelaxed Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] Unrelaxed Cell Vector: [21.72379899024, 0.0, 21.72379899024, 0.0, 0.0, 21.72379899024] Unrelaxed Cell Energy: -2370.55999995 Energy of Unrelaxed Cell With Vacancy: -2370.55999995 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:35:21 -2361.300000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 164 Function evaluations: 362 Current VFE: 4.62999999991 Energy of Supercell: -2370.55999995 Unrelaxed Cell Volume: 10251.9700051 Current Relaxed Cell Volume: 10251.9700051 Current Relaxation Volume: 0.0 Current Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:35:25 -2361.300000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 154 Function evaluations: 352 Step Time Energy fmax FIRE: 0 00:35:28 -2361.300000 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 188 Function evaluations: 459 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.62999999991 Vacancy Formation Energy (unrelaxed): 4.62999999991 Unrelaxed Cell Volume: 10251.9700051 Relaxed Cell Volume: 10251.9700051 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.72379899024, 0.0, 21.72379899024, 0.0, 0.0, 21.72379899024] Unrelaxed Cell Vector: [21.72379899024, 0.0, 21.72379899024, 0.0, 0.0, 21.72379899024] Relaxed Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] Unrelaxed Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] Supercell Size: 5 Unrelaxed Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] Unrelaxed Cell Vector: [27.1547487378, 0.0, 27.1547487378, 0.0, 0.0, 27.1547487378] Unrelaxed Cell Energy: -4629.99999991 Energy of Unrelaxed Cell With Vacancy: -4629.99999991 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:35:33 -4620.740000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 164 Function evaluations: 360 Current VFE: 4.62999999991 Energy of Supercell: -4629.99999991 Unrelaxed Cell Volume: 20023.3789163 Current Relaxed Cell Volume: 20023.3789163 Current Relaxation Volume: 0.0 Current Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:35:39 -4620.740000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 152 Function evaluations: 342 Step Time Energy fmax FIRE: 0 00:35:45 -4620.740000 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 162 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.62999999991 Vacancy Formation Energy (unrelaxed): 4.62999999991 Unrelaxed Cell Volume: 20023.3789163 Relaxed Cell Volume: 20023.3789163 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.1547487378, 0.0, 27.1547487378, 0.0, 0.0, 27.1547487378] Unrelaxed Cell Vector: [27.1547487378, 0.0, 27.1547487378, 0.0, 0.0, 27.1547487378] Relaxed Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] Unrelaxed Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.629999999912002, 4.629999999911888, 4.62999999990916] Formation Energy By Size: [4.629999999912002, 4.629999999911888, 4.62999999990916] 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: [4.63 4.63] Fitting Results: (array([4.63000000e+00, 5.33817698e-12]), 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: [4.63 4.63] Fitting Results: (array([4.63000000e+00, 5.33817698e-12]), 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: [4.63 4.63] Fitting Results: (array([4.63000000e+00, 3.57795731e-10]), 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: [4.63 4.63] Fitting Results: (array([4.63000000e+00, 3.57795731e-10]), 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: [4.63 4.63 4.63] Fitting Results: (array([4.63000000e+00, 7.77428335e-11]), array([2.43689093e-24]), 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: [4.63 4.63 4.63] Fitting Results: (array([4.63000000e+00, 7.77428335e-11]), array([2.43689093e-24]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 1.52094146e-09, -3.84550449e-09]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 1.52094146e-09, -3.84550449e-09]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 8.59823187e-10, -5.82986093e-09]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 8.59823187e-10, -5.82986093e-09]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 6.44695138e-10, -1.21422709e-08]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 6.44695138e-10, -1.21422709e-08]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([4.629999999911802, 4.629999999906294]) list([4.629999999909445]) list([4.629999999903144]) list([4.629999999904145]) list([4.62999999990478])] Formation Energy Fits By Size: [list([4.629999999911802, 4.629999999906294]) list([4.629999999909445]) list([4.629999999903144]) list([4.629999999904145]) list([4.62999999990478])] Relaxation Volume Fits By Size: [list([0.0, 0.0]) list([0.0]) list([0.0]) list([0.0]) list([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" 4.629999999906294 "source-unit" "eV" "source-std-uncert-value" 3.150368854676344e-12 } "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" 4.629999999911662 "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" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" 4.629999999906294 "source-unit" "eV" "source-std-uncert-value" 3.150368854676344e-12 } "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" 4.629999999911662 "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" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" ] } } ]