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_Zhang_Silicene_Model2_Si__MO_475612090600_003 [5.177976071830001] 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: [15.533928215490002, 0.0, 15.533928215490002, 0.0, 0.0, 15.533928215490002] Unrelaxed Cell Energy: -775.197438698 Energy of Unrelaxed Cell With Vacancy: -775.197438698 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:52:30 -768.019685 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 160 Function evaluations: 350 Current VFE: 3.58887703101 Energy of Supercell: -775.197438698 Unrelaxed Cell Volume: 3748.38232763 Current Relaxed Cell Volume: 3748.38232763 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 FIRE: 0 01:52:31 -768.019685 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 159 Function evaluations: 349 Step Time Energy fmax FIRE: 0 01:52:32 -768.019685 0.0000 Optimization terminated successfully. Current function value: 3.588877 Iterations: 173 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.58887703101 Vacancy Formation Energy (unrelaxed): 3.58887703101 Unrelaxed Cell Volume: 3748.38232763 Relaxed Cell Volume: 3748.38232763 Relaxation Volume: 0.0 Relaxed Cell Vector: [15.533928215490002, 0.0, 15.533928215490002, 0.0, 0.0, 15.533928215490002] Unrelaxed Cell Vector: [15.533928215490002, 0.0, 15.533928215490002, 0.0, 0.0, 15.533928215490002] 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: [20.711904287320003, 0.0, 20.711904287320003, 0.0, 0.0, 20.711904287320003] Unrelaxed Cell Energy: -1837.50503988 Energy of Unrelaxed Cell With Vacancy: -1837.50503988 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:52:35 -1830.327286 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 150 Function evaluations: 342 Current VFE: 3.58887703101 Energy of Supercell: -1837.50503988 Unrelaxed Cell Volume: 8885.05440623 Current Relaxed Cell Volume: 8885.05440623 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 FIRE: 0 01:52:38 -1830.327286 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 149 Function evaluations: 334 Step Time Energy fmax FIRE: 0 01:52:41 -1830.327286 0.0000 Optimization terminated successfully. Current function value: 3.588877 Iterations: 166 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.58887703101 Vacancy Formation Energy (unrelaxed): 3.58887703101 Unrelaxed Cell Volume: 8885.05440623 Relaxed Cell Volume: 8885.05440623 Relaxation Volume: 0.0 Relaxed Cell Vector: [20.711904287320003, 0.0, 20.711904287320003, 0.0, 0.0, 20.711904287320003] Unrelaxed Cell Vector: [20.711904287320003, 0.0, 20.711904287320003, 0.0, 0.0, 20.711904287320003] 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: [25.889880359150006, 0.0, 25.889880359150006, 0.0, 0.0, 25.889880359150006] Unrelaxed Cell Energy: -3588.87703101 Energy of Unrelaxed Cell With Vacancy: -3588.87703101 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:52:46 -3581.699277 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 149 Function evaluations: 347 Current VFE: 3.58887703101 Energy of Supercell: -3588.87703101 Unrelaxed Cell Volume: 17353.6218872 Current Relaxed Cell Volume: 17353.6218872 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 FIRE: 0 01:52:52 -3581.699277 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.588877 Iterations: 142 Function evaluations: 336 Step Time Energy fmax FIRE: 0 01:52:58 -3581.699277 0.0000 Optimization terminated successfully. Current function value: 3.588877 Iterations: 169 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.58887703101 Vacancy Formation Energy (unrelaxed): 3.58887703101 Unrelaxed Cell Volume: 17353.6218872 Relaxed Cell Volume: 17353.6218872 Relaxation Volume: 0.0 Relaxed Cell Vector: [25.889880359150006, 0.0, 25.889880359150006, 0.0, 0.0, 25.889880359150006] Unrelaxed Cell Vector: [25.889880359150006, 0.0, 25.889880359150006, 0.0, 0.0, 25.889880359150006] 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, 3.5888770310107247] Formation Energy By Size: [3.5888770310093605, 3.5888770310093605, 3.5888770310107247] 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, -2.93999813e-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, -2.93999813e-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, -1.78980266e-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: [3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -1.78980266e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -3.67595951e-11]), array([6.27734616e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -3.67595951e-11]), array([6.27734616e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -7.69240218e-10, 1.95174607e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -7.69240218e-10, 1.95174607e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -4.33696480e-10, 2.95888569e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -4.33696480e-10, 2.95888569e-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: [3.58887703 3.58887703 3.58887703] Fitting Results: (array([ 3.58887703e+00, -3.24510409e-10, 6.16268418e-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, -3.24510409e-10, 6.16268418e-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([3.5888770310093583, 3.588877031012154]) list([3.5888770310105604]) list([3.5888770310137557]) list([3.5888770310132467]) list([3.5888770310129265])] Formation Energy Fits By Size: [list([3.5888770310093583, 3.588877031012154]) list([3.5888770310105604]) list([3.5888770310137557]) list([3.5888770310132467]) list([3.5888770310129265])] 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" 3.588877031012154 "source-unit" "eV" "source-std-uncert-value" 1.6018297799291759e-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" 5.177976071830001 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071830001 "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" 3.5888770310093636 "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" 5.177976071830001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177976071830001 "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" 3.588877031012154 "source-unit" "eV" "source-std-uncert-value" 1.6018297799291759e-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" 5.177976071830001 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071830001 "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" 3.5888770310093636 "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" 5.177976071830001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177976071830001 "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" 5.177976071830001 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071830001 "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" ] } } ]