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 Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 [5.4294019341499995] 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: [16.288205802449998, 0.0, 16.288205802449998, 0.0, 0.0, 16.288205802449998] Unrelaxed Cell Energy: -1000.08005889 Energy of Unrelaxed Cell With Vacancy: -1000.08005889 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:11 -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: 4.63000027263 Energy of Supercell: -1000.08005889 Unrelaxed Cell Volume: 4321.35299946 Current Relaxed Cell Volume: 4321.35299946 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 FIRE: 0 22:05:16 -990.820058 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 167 Function evaluations: 353 Step Time Energy fmax FIRE: 0 22:05:21 -990.820058 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 185 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.63000027263 Vacancy Formation Energy (unrelaxed): 4.63000027263 Unrelaxed Cell Volume: 4321.35299946 Relaxed Cell Volume: 4321.35299946 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.288205802449998, 0.0, 16.288205802449998, 0.0, 0.0, 16.288205802449998] Unrelaxed Cell Vector: [16.288205802449998, 0.0, 16.288205802449998, 0.0, 0.0, 16.288205802449998] 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: [21.717607736599998, 0.0, 21.717607736599998, 0.0, 0.0, 21.717607736599998] Unrelaxed Cell Energy: -2370.56013959 Energy of Unrelaxed Cell With Vacancy: -2370.56013959 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:29 -2361.300139 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 159 Function evaluations: 351 Current VFE: 4.63000027263 Energy of Supercell: -2370.56013959 Unrelaxed Cell Volume: 10243.2071098 Current Relaxed Cell Volume: 10243.2071098 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 FIRE: 0 22:05:43 -2361.300139 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 163 Function evaluations: 351 Step Time Energy fmax FIRE: 0 22:05:54 -2361.300139 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 163 Function evaluations: 423 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.63000027263 Vacancy Formation Energy (unrelaxed): 4.63000027263 Unrelaxed Cell Volume: 10243.2071098 Relaxed Cell Volume: 10243.2071098 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.717607736599998, 0.0, 21.717607736599998, 0.0, 0.0, 21.717607736599998] Unrelaxed Cell Vector: [21.717607736599998, 0.0, 21.717607736599998, 0.0, 0.0, 21.717607736599998] 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: [27.14700967075, 0.0, 27.14700967075, 0.0, 0.0, 27.14700967075] Unrelaxed Cell Energy: -4630.00027263 Energy of Unrelaxed Cell With Vacancy: -4630.00027263 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:06:11 -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: 4.63000027263 Energy of Supercell: -4630.00027263 Unrelaxed Cell Volume: 20006.2638864 Current Relaxed Cell Volume: 20006.2638864 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 FIRE: 0 22:06:35 -4620.740272 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 162 Function evaluations: 348 Step Time Energy fmax FIRE: 0 22:06:59 -4620.740272 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 156 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.63000027263 Vacancy Formation Energy (unrelaxed): 4.63000027263 Unrelaxed Cell Volume: 20006.2638864 Relaxed Cell Volume: 20006.2638864 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.14700967075, 0.0, 27.14700967075, 0.0, 0.0, 27.14700967075] Unrelaxed Cell Vector: [27.14700967075, 0.0, 27.14700967075, 0.0, 0.0, 27.14700967075] 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, -3.96645593e-10, 1.11422220e-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, -3.96645593e-10, 1.11422220e-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, -2.05088764e-10, 1.68918292e-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, -2.05088764e-10, 1.68918292e-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, -1.42756060e-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, -1.42756060e-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: [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([4.630000272626391, 4.630000272627986]) list([4.630000272627081]) list([4.630000272628903]) list([4.630000272628611]) list([4.630000272628431])] Formation Energy Fits By Size: [list([4.630000272626391, 4.630000272627986]) list([4.630000272627081]) list([4.630000272628903]) list([4.630000272628611]) list([4.630000272628431])] 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" 4.630000272627986 "source-unit" "eV" "source-std-uncert-value" 9.174883075502294e-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" 5.4294019341499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4294019341499995 "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" 5.4294019341499995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4294019341499995 "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" 9.174883075502294e-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" 5.4294019341499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4294019341499995 "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" 5.4294019341499995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4294019341499995 "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" 5.4294019341499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4294019341499995 "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" ] } } ]