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_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 [5.430949792265892] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29284938 0. 0. ] [ 0. 16.29284938 0. ] [ 0. 0. 16.29284938]] Unrelaxed Cell Vector: [16.292849376797676, 0.0, 16.292849376797676, 0.0, 0.0, 16.292849376797676] Unrelaxed Cell Energy: -1000.0799567809307 Energy of Unrelaxed Cell With Vacancy: -1000.0799567809307 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:45 -990.819957* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 189 Function evaluations: 385 Current VFE: 4.6299997999117295 Energy of Supercell: -1000.0799567809307 Unrelaxed Cell Volume: 4325.049952724557 Current Relaxed Cell Volume: 4325.049952724557 Current Relaxation Volume: 0.0 Current Cell: [[16.29284938 0. 0. ] [ 0. 16.29284938 0. ] [ 0. 0. 16.29284938]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:46 -990.819957* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 187 Function evaluations: 382 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:48 -990.819957* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 216 Function evaluations: 482 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.6299997999117295 Vacancy Formation Energy (unrelaxed): 4.6299997999117295 Unrelaxed Cell Volume: 4325.049952724557 Relaxed Cell Volume: 4325.049952724557 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.292849376797676, 0.0, 16.292849376797676, 0.0, 0.0, 16.292849376797676] Unrelaxed Cell Vector: [16.292849376797676, 0.0, 16.292849376797676, 0.0, 0.0, 16.292849376797676] Relaxed Cell: [[16.29284938 0. 0. ] [ 0. 16.29284938 0. ] [ 0. 0. 16.29284938]] Unrelaxed Cell: [[16.29284938 0. 0. ] [ 0. 16.29284938 0. ] [ 0. 0. 16.29284938]] Supercell Size: 4 Unrelaxed Cell: [[21.72379917 0. 0. ] [ 0. 21.72379917 0. ] [ 0. 0. 21.72379917]] Unrelaxed Cell Vector: [21.723799169063568, 0.0, 21.723799169063568, 0.0, 0.0, 21.723799169063568] Unrelaxed Cell Energy: -2370.559897554772 Energy of Unrelaxed Cell With Vacancy: -2370.559897554772 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:50 -2361.299898* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 178 Function evaluations: 379 Current VFE: 4.629999799911275 Energy of Supercell: -2370.559897554772 Unrelaxed Cell Volume: 10251.970258310066 Current Relaxed Cell Volume: 10251.970258310066 Current Relaxation Volume: 0.0 Current Cell: [[21.72379917 0. 0. ] [ 0. 21.72379917 0. ] [ 0. 0. 21.72379917]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:53 -2361.299898* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 175 Function evaluations: 375 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:56 -2361.299898* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 182 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.629999799911275 Vacancy Formation Energy (unrelaxed): 4.629999799911275 Unrelaxed Cell Volume: 10251.970258310066 Relaxed Cell Volume: 10251.970258310066 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.723799169063568, 0.0, 21.723799169063568, 0.0, 0.0, 21.723799169063568] Unrelaxed Cell Vector: [21.723799169063568, 0.0, 21.723799169063568, 0.0, 0.0, 21.723799169063568] Relaxed Cell: [[21.72379917 0. 0. ] [ 0. 21.72379917 0. ] [ 0. 0. 21.72379917]] Unrelaxed Cell: [[21.72379917 0. 0. ] [ 0. 21.72379917 0. ] [ 0. 0. 21.72379917]] Supercell Size: 5 Unrelaxed Cell: [[27.15474896 0. 0. ] [ 0. 27.15474896 0. ] [ 0. 0. 27.15474896]] Unrelaxed Cell Vector: [27.15474896132946, 0.0, 27.15474896132946, 0.0, 0.0, 27.15474896132946] Unrelaxed Cell Energy: -4629.999799911614 Energy of Unrelaxed Cell With Vacancy: -4629.999799911614 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:58 -4620.739800* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 156 Function evaluations: 356 Current VFE: 4.629999799913094 Energy of Supercell: -4629.999799911614 Unrelaxed Cell Volume: 20023.379410761827 Current Relaxed Cell Volume: 20023.379410761827 Current Relaxation Volume: 0.0 Current Cell: [[27.15474896 0. 0. ] [ 0. 27.15474896 0. ] [ 0. 0. 27.15474896]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:03 -4620.739800* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 159 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:08 -4620.739800* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 168 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.629999799913094 Vacancy Formation Energy (unrelaxed): 4.629999799913094 Unrelaxed Cell Volume: 20023.379410761827 Relaxed Cell Volume: 20023.379410761827 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.15474896132946, 0.0, 27.15474896132946, 0.0, 0.0, 27.15474896132946] Unrelaxed Cell Vector: [27.15474896132946, 0.0, 27.15474896132946, 0.0, 0.0, 27.15474896132946] Relaxed Cell: [[27.15474896 0. 0. ] [ 0. 27.15474896 0. ] [ 0. 0. 27.15474896]] Unrelaxed Cell: [[27.15474896 0. 0. ] [ 0. 27.15474896 0. ] [ 0. 0. 27.15474896]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.6299997999117295, 4.629999799911275, 4.629999799913094] Formation Energy By Size: [4.6299997999117295, 4.629999799911275, 4.629999799913094] 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: [4.6299998 4.6299998] Fitting Results: (array([4.62999980e+00, 2.12355796e-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: [4.6299998 4.6299998] Fitting Results: (array([4.62999980e+00, 2.12355796e-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: [4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -2.38530525e-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: [4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -2.38530525e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -3.21945605e-11]), array([1.32280044e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -3.21945605e-11]), array([1.32280044e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.6299998e+00, -1.0954931e-09, 2.8332340e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.6299998e+00, -1.0954931e-09, 2.8332340e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -6.08404228e-10, 4.29523880e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -6.08404228e-10, 4.29523880e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -4.49905336e-10, 8.94600295e-09]), 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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -4.49905336e-10, 8.94600295e-09]), 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: [[4.62999979991094, 4.629999799914999], [4.629999799912686], [4.629999799917325], [4.629999799916585], [4.629999799916121]] Formation Energy Fits By Size: [[4.62999979991094, 4.629999799914999], [4.629999799912686], [4.629999799917325], [4.629999799916585], [4.629999799916121]] 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" 4.629999799914999 "source-unit" "eV" "source-std-uncert-value" 2.326139281194628e-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" 5.430949792265892 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949792265892 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949792265892 "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" 4.629999799911674 "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" 5.430949792265892 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949792265892 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949792265892 "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" 4.629999799914999 "source-unit" "eV" "source-std-uncert-value" 2.326139281194628e-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" 5.430949792265892 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949792265892 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949792265892 "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" 4.629999799911674 "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" 5.430949792265892 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949792265892 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949792265892 "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" 5.430949792265892 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949792265892 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949792265892 "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" ] } } ]