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_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 [5.177976071834564] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[15.53392822 0. 0. ] [ 0. 15.53392822 0. ] [ 0. 0. 15.53392822]] Unrelaxed Cell Vector: [15.533928215503693, 0.0, 15.533928215503693, 0.0, 0.0, 15.533928215503693] Unrelaxed Cell Energy: -775.197438698022 Energy of Unrelaxed Cell With Vacancy: -775.197438698022 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:35 -768.019685* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 163 Function evaluations: 349 Current VFE: 3.5888770310093605 Energy of Supercell: -775.197438698022 Unrelaxed Cell Volume: 3748.3823276369058 Current Relaxed Cell Volume: 3748.3823276369058 Current Relaxation Volume: 0.0 Current Cell: [[15.53392822 0. 0. ] [ 0. 15.53392822 0. ] [ 0. 0. 15.53392822]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:39 -768.019685* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 161 Function evaluations: 352 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:40 -768.019685* 0.0000 Optimization terminated successfully. Current function value: 3.588877 Iterations: 172 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.5888770310093605 Vacancy Formation Energy (unrelaxed): 3.5888770310093605 Unrelaxed Cell Volume: 3748.3823276369058 Relaxed Cell Volume: 3748.3823276369058 Relaxation Volume: 0.0 Relaxed Cell Vector: [15.533928215503693, 0.0, 15.533928215503693, 0.0, 0.0, 15.533928215503693] Unrelaxed Cell Vector: [15.533928215503693, 0.0, 15.533928215503693, 0.0, 0.0, 15.533928215503693] Relaxed Cell: [[15.53392822 0. 0. ] [ 0. 15.53392822 0. ] [ 0. 0. 15.53392822]] Unrelaxed Cell: [[15.53392822 0. 0. ] [ 0. 15.53392822 0. ] [ 0. 0. 15.53392822]] Supercell Size: 4 Unrelaxed Cell: [[20.71190429 0. 0. ] [ 0. 20.71190429 0. ] [ 0. 0. 20.71190429]] Unrelaxed Cell Vector: [20.711904287338257, 0.0, 20.711904287338257, 0.0, 0.0, 20.711904287338257] Unrelaxed Cell Energy: -1837.5050398767928 Energy of Unrelaxed Cell With Vacancy: -1837.5050398767928 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:40 -1830.327286* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 157 Function evaluations: 346 Current VFE: 3.5888770310093605 Energy of Supercell: -1837.5050398767928 Unrelaxed Cell Volume: 8885.054406250432 Current Relaxed Cell Volume: 8885.054406250432 Current Relaxation Volume: 0.0 Current Cell: [[20.71190429 0. 0. ] [ 0. 20.71190429 0. ] [ 0. 0. 20.71190429]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:43 -1830.327286* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 165 Function evaluations: 355 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:49 -1830.327286* 0.0000 Optimization terminated successfully. Current function value: 3.588877 Iterations: 173 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.5888770310093605 Vacancy Formation Energy (unrelaxed): 3.5888770310093605 Unrelaxed Cell Volume: 8885.054406250432 Relaxed Cell Volume: 8885.054406250432 Relaxation Volume: 0.0 Relaxed Cell Vector: [20.711904287338257, 0.0, 20.711904287338257, 0.0, 0.0, 20.711904287338257] Unrelaxed Cell Vector: [20.711904287338257, 0.0, 20.711904287338257, 0.0, 0.0, 20.711904287338257] Relaxed Cell: [[20.71190429 0. 0. ] [ 0. 20.71190429 0. ] [ 0. 0. 20.71190429]] Unrelaxed Cell: [[20.71190429 0. 0. ] [ 0. 20.71190429 0. ] [ 0. 0. 20.71190429]] Supercell Size: 5 Unrelaxed Cell: [[25.88988036 0. 0. ] [ 0. 25.88988036 0. ] [ 0. 0. 25.88988036]] Unrelaxed Cell Vector: [25.88988035917282, 0.0, 25.88988035917282, 0.0, 0.0, 25.88988035917282] Unrelaxed Cell Energy: -3588.8770310094237 Energy of Unrelaxed Cell With Vacancy: -3588.8770310094237 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:56 -3581.699277* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 161 Function evaluations: 356 Current VFE: 3.5888770310098153 Energy of Supercell: -3588.8770310094237 Unrelaxed Cell Volume: 17353.621887207857 Current Relaxed Cell Volume: 17353.621887207857 Current Relaxation Volume: 0.0 Current Cell: [[25.88988036 0. 0. ] [ 0. 25.88988036 0. ] [ 0. 0. 25.88988036]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:06 -3581.699277* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 143 Function evaluations: 331 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:17 -3581.699277* 0.0000 Optimization terminated successfully. Current function value: 3.588877 Iterations: 177 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.5888770310098153 Vacancy Formation Energy (unrelaxed): 3.5888770310098153 Unrelaxed Cell Volume: 17353.621887207857 Relaxed Cell Volume: 17353.621887207857 Relaxation Volume: 0.0 Relaxed Cell Vector: [25.88988035917282, 0.0, 25.88988035917282, 0.0, 0.0, 25.88988035917282] Unrelaxed Cell Vector: [25.88988035917282, 0.0, 25.88988035917282, 0.0, 0.0, 25.88988035917282] Relaxed Cell: [[25.88988036 0. 0. ] [ 0. 25.88988036 0. ] [ 0. 0. 25.88988036]] Unrelaxed Cell: [[25.88988036 0. 0. ] [ 0. 25.88988036 0. ] [ 0. 0. 25.88988036]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.5888770310093605, 3.5888770310093605, 3.5888770310098153] Formation Energy By Size: [3.5888770310093605, 3.5888770310093605, 3.5888770310098153] 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: [3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -2.93968027e-14]), 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: [3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -2.93968027e-14]), 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: [3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -5.97150037e-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: [3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -5.97150037e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -1.22151284e-11]), array([6.98603501e-26]), 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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -1.22151284e-11]), array([6.98603501e-26]), 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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -2.56571367e-10, 6.51104452e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -2.56571367e-10, 6.51104452e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -1.44633686e-10, 9.87087219e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -1.44633686e-10, 9.87087219e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -1.08209119e-10, 2.05587759e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -1.08209119e-10, 2.05587759e-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: [[3.5888770310093583, 3.5888770310102904], [3.5888770310097615], [3.588877031010827], [3.5888770310106564], [3.5888770310105493]] Formation Energy Fits By Size: [[3.5888770310093583, 3.5888770310102904], [3.5888770310097615], [3.588877031010827], [3.5888770310106564], [3.5888770310105493]] 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" 3.5888770310102904 "source-unit" "eV" "source-std-uncert-value" 5.364597654988756e-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" 5.177976071834564 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071834564 "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" 3.588877031009364 "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" 5.177976071834564 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177976071834564 "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" 3.5888770310102904 "source-unit" "eV" "source-std-uncert-value" 5.364597654988756e-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" 5.177976071834564 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071834564 "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" 3.588877031009364 "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" 5.177976071834564 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177976071834564 "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" 5.177976071834564 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071834564 "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" ] } } ]