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 MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 [5.429401934146881] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.2882058 0. 0. ] [ 0. 16.2882058 0. ] [ 0. 0. 16.2882058]] Unrelaxed Cell Vector: [16.288205802440643, 0.0, 16.288205802440643, 0.0, 0.0, 16.288205802440643] Unrelaxed Cell Energy: -1000.0800588876422 Energy of Unrelaxed Cell With Vacancy: -1000.0800588876422 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:00 -990.820058* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 170 Function evaluations: 353 Current VFE: 4.630000272627967 Energy of Supercell: -1000.0800588876422 Unrelaxed Cell Volume: 4321.352999452152 Current Relaxed Cell Volume: 4321.352999452152 Current Relaxation Volume: 0.0 Current Cell: [[16.2882058 0. 0. ] [ 0. 16.2882058 0. ] [ 0. 0. 16.2882058]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:01 -990.820058* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 164 Function evaluations: 350 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:02 -990.820058* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 176 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.630000272627967 Vacancy Formation Energy (unrelaxed): 4.630000272627967 Unrelaxed Cell Volume: 4321.352999452152 Relaxed Cell Volume: 4321.352999452152 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.288205802440643, 0.0, 16.288205802440643, 0.0, 0.0, 16.288205802440643] Unrelaxed Cell Vector: [16.288205802440643, 0.0, 16.288205802440643, 0.0, 0.0, 16.288205802440643] Relaxed Cell: [[16.2882058 0. 0. ] [ 0. 16.2882058 0. ] [ 0. 0. 16.2882058]] Unrelaxed Cell: [[16.2882058 0. 0. ] [ 0. 16.2882058 0. ] [ 0. 0. 16.2882058]] Supercell Size: 4 Unrelaxed Cell: [[21.71760774 0. 0. ] [ 0. 21.71760774 0. ] [ 0. 0. 21.71760774]] Unrelaxed Cell Vector: [21.717607736587524, 0.0, 21.717607736587524, 0.0, 0.0, 21.717607736587524] Unrelaxed Cell Energy: -2370.5601395855892 Energy of Unrelaxed Cell With Vacancy: -2370.5601395855892 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:03 -2361.300139* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 153 Function evaluations: 341 Current VFE: 4.630000272627058 Energy of Supercell: -2370.5601395855892 Unrelaxed Cell Volume: 10243.207109812512 Current Relaxed Cell Volume: 10243.207109812512 Current Relaxation Volume: 0.0 Current Cell: [[21.71760774 0. 0. ] [ 0. 21.71760774 0. ] [ 0. 0. 21.71760774]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:05 -2361.300139* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 145 Function evaluations: 339 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:07 -2361.300139* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 155 Function evaluations: 419 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.630000272627058 Vacancy Formation Energy (unrelaxed): 4.630000272627058 Unrelaxed Cell Volume: 10243.207109812512 Relaxed Cell Volume: 10243.207109812512 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.717607736587524, 0.0, 21.717607736587524, 0.0, 0.0, 21.717607736587524] Unrelaxed Cell Vector: [21.717607736587524, 0.0, 21.717607736587524, 0.0, 0.0, 21.717607736587524] Relaxed Cell: [[21.71760774 0. 0. ] [ 0. 21.71760774 0. ] [ 0. 0. 21.71760774]] Unrelaxed Cell: [[21.71760774 0. 0. ] [ 0. 21.71760774 0. ] [ 0. 0. 21.71760774]] Supercell Size: 5 Unrelaxed Cell: [[27.14700967 0. 0. ] [ 0. 27.14700967 0. ] [ 0. 0. 27.14700967]] Unrelaxed Cell Vector: [27.147009670734406, 0.0, 27.147009670734406, 0.0, 0.0, 27.147009670734406] Unrelaxed Cell Energy: -4630.000272627815 Energy of Unrelaxed Cell With Vacancy: -4630.000272627815 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:09 -4620.740272* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 146 Function evaluations: 338 Current VFE: 4.6300002726275125 Energy of Supercell: -4630.000272627815 Unrelaxed Cell Volume: 20006.263886352543 Current Relaxed Cell Volume: 20006.263886352543 Current Relaxation Volume: 0.0 Current Cell: [[27.14700967 0. 0. ] [ 0. 27.14700967 0. ] [ 0. 0. 27.14700967]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:12 -4620.740272* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 154 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:15 -4620.740272* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 163 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.6300002726275125 Vacancy Formation Energy (unrelaxed): 4.6300002726275125 Unrelaxed Cell Volume: 20006.263886352543 Relaxed Cell Volume: 20006.263886352543 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.147009670734406, 0.0, 27.147009670734406, 0.0, 0.0, 27.147009670734406] Unrelaxed Cell Vector: [27.147009670734406, 0.0, 27.147009670734406, 0.0, 0.0, 27.147009670734406] Relaxed Cell: [[27.14700967 0. 0. ] [ 0. 27.14700967 0. ] [ 0. 0. 27.14700967]] Unrelaxed Cell: [[27.14700967 0. 0. ] [ 0. 27.14700967 0. ] [ 0. 0. 27.14700967]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.630000272627967, 4.630000272627058, 4.6300002726275125] Formation Energy By Size: [4.630000272627967, 4.630000272627058, 4.6300002726275125] 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: [4.63000027 4.63000027] Fitting Results: (array([4.63000027e+00, 4.24712407e-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: [4.63000027 4.63000027] Fitting Results: (array([4.63000027e+00, 4.24712407e-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: [4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -5.96326408e-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: [4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -5.96326408e-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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([4.63000027e+00, 2.15165145e-11]), array([2.0458466e-25]), 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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([4.63000027e+00, 2.15165145e-11]), array([2.0458466e-25]), 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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -3.96645467e-10, 1.11422224e-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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -3.96645467e-10, 1.11422224e-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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -2.05088711e-10, 1.68918293e-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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -2.05088711e-10, 1.68918293e-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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -1.42756044e-10, 3.51818284e-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: [4.63000027 4.63000027 4.63000027] Fitting Results: (array([ 4.63000027e+00, -1.42756044e-10, 3.51818284e-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: [[4.630000272626391, 4.630000272627986], [4.630000272627081], [4.630000272628904], [4.630000272628612], [4.630000272628431]] Formation Energy Fits By Size: [[4.630000272626391, 4.630000272627986], [4.630000272627081], [4.630000272628904], [4.630000272628612], [4.630000272628431]] 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" 4.630000272627986 "source-unit" "eV" "source-std-uncert-value" 9.183764859699295e-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" 5.429401934146881 "source-unit" "angstrom" } "host-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "host-c" { "source-value" 5.429401934146881 "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" 4.630000272627998 "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" 5.429401934146881 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429401934146881 "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" 4.630000272627986 "source-unit" "eV" "source-std-uncert-value" 9.183764859699295e-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" 5.429401934146881 "source-unit" "angstrom" } "host-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "host-c" { "source-value" 5.429401934146881 "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" 4.630000272627998 "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" 5.429401934146881 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429401934146881 "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" 5.429401934146881 "source-unit" "angstrom" } "host-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "host-c" { "source-value" 5.429401934146881 "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" ] } } ]