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 ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 [5.430949777364731] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29284933 0. 0. ] [ 0. 16.29284933 0. ] [ 0. 0. 16.29284933]] Unrelaxed Cell Vector: [16.292849332094193, 0.0, 16.292849332094193, 0.0, 0.0, 16.292849332094193] Unrelaxed Cell Energy: -1002.2399999808763 Energy of Unrelaxed Cell With Vacancy: -1002.2399999808763 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:42 -992.960000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.640000 Iterations: 168 Function evaluations: 359 Current VFE: 4.639999999911538 Energy of Supercell: -1002.2399999808763 Unrelaxed Cell Volume: 4325.049917124012 Current Relaxed Cell Volume: 4325.049917124012 Current Relaxation Volume: 0.0 Current Cell: [[16.29284933 0. 0. ] [ 0. 16.29284933 0. ] [ 0. 0. 16.29284933]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:43 -992.960000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.640000 Iterations: 168 Function evaluations: 354 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -992.960000* 0.0000 Optimization terminated successfully. Current function value: 4.640000 Iterations: 175 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.639999999911538 Vacancy Formation Energy (unrelaxed): 4.639999999911538 Unrelaxed Cell Volume: 4325.049917124012 Relaxed Cell Volume: 4325.049917124012 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.292849332094193, 0.0, 16.292849332094193, 0.0, 0.0, 16.292849332094193] Unrelaxed Cell Vector: [16.292849332094193, 0.0, 16.292849332094193, 0.0, 0.0, 16.292849332094193] Relaxed Cell: [[16.29284933 0. 0. ] [ 0. 16.29284933 0. ] [ 0. 0. 16.29284933]] Unrelaxed Cell: [[16.29284933 0. 0. ] [ 0. 16.29284933 0. ] [ 0. 0. 16.29284933]] Supercell Size: 4 Unrelaxed Cell: [[21.72379911 0. 0. ] [ 0. 21.72379911 0. ] [ 0. 0. 21.72379911]] Unrelaxed Cell Vector: [21.723799109458923, 0.0, 21.723799109458923, 0.0, 0.0, 21.723799109458923] Unrelaxed Cell Energy: -2375.679999954691 Energy of Unrelaxed Cell With Vacancy: -2375.679999954691 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:44 -2366.400000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.640000 Iterations: 157 Function evaluations: 353 Current VFE: 4.639999999910742 Energy of Supercell: -2375.679999954691 Unrelaxed Cell Volume: 10251.97017392357 Current Relaxed Cell Volume: 10251.97017392357 Current Relaxation Volume: 0.0 Current Cell: [[21.72379911 0. 0. ] [ 0. 21.72379911 0. ] [ 0. 0. 21.72379911]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:46 -2366.400000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.640000 Iterations: 159 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:47 -2366.400000* 0.0000 Optimization terminated successfully. Current function value: 4.640000 Iterations: 169 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.639999999910742 Vacancy Formation Energy (unrelaxed): 4.639999999910742 Unrelaxed Cell Volume: 10251.97017392357 Relaxed Cell Volume: 10251.97017392357 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.723799109458923, 0.0, 21.723799109458923, 0.0, 0.0, 21.723799109458923] Unrelaxed Cell Vector: [21.723799109458923, 0.0, 21.723799109458923, 0.0, 0.0, 21.723799109458923] Relaxed Cell: [[21.72379911 0. 0. ] [ 0. 21.72379911 0. ] [ 0. 0. 21.72379911]] Unrelaxed Cell: [[21.72379911 0. 0. ] [ 0. 21.72379911 0. ] [ 0. 0. 21.72379911]] Supercell Size: 5 Unrelaxed Cell: [[27.15474889 0. 0. ] [ 0. 27.15474889 0. ] [ 0. 0. 27.15474889]] Unrelaxed Cell Vector: [27.154748886823654, 0.0, 27.154748886823654, 0.0, 0.0, 27.154748886823654] Unrelaxed Cell Energy: -4639.999999911497 Energy of Unrelaxed Cell With Vacancy: -4639.999999911497 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:48 -4630.720000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.640000 Iterations: 153 Function evaluations: 349 Current VFE: 4.639999999913016 Energy of Supercell: -4639.999999911497 Unrelaxed Cell Volume: 20023.379245944485 Current Relaxed Cell Volume: 20023.379245944485 Current Relaxation Volume: 0.0 Current Cell: [[27.15474889 0. 0. ] [ 0. 27.15474889 0. ] [ 0. 0. 27.15474889]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:50 -4630.720000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.640000 Iterations: 153 Function evaluations: 349 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:52 -4630.720000* 0.0000 Optimization terminated successfully. Current function value: 4.640000 Iterations: 163 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.639999999913016 Vacancy Formation Energy (unrelaxed): 4.639999999913016 Unrelaxed Cell Volume: 20023.379245944485 Relaxed Cell Volume: 20023.379245944485 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.154748886823654, 0.0, 27.154748886823654, 0.0, 0.0, 27.154748886823654] Unrelaxed Cell Vector: [27.154748886823654, 0.0, 27.154748886823654, 0.0, 0.0, 27.154748886823654] Relaxed Cell: [[27.15474889 0. 0. ] [ 0. 27.15474889 0. ] [ 0. 0. 27.15474889]] Unrelaxed Cell: [[27.15474889 0. 0. ] [ 0. 27.15474889 0. ] [ 0. 0. 27.15474889]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.639999999911538, 4.639999999910742, 4.639999999913016] Formation Energy By Size: [4.639999999911538, 4.639999999910742, 4.639999999913016] 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: [4.64 4.64] Fitting Results: (array([4.64000000e+00, 3.71330164e-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: [4.64 4.64] Fitting Results: (array([4.64000000e+00, 3.71330164e-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: [4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -2.98327893e-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: [4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -2.98327893e-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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -3.17960203e-11]), array([2.20446063e-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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -3.17960203e-11]), array([2.20446063e-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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -1.40444415e-09, 3.65751785e-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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -1.40444415e-09, 3.65751785e-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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -7.75644583e-10, 5.54486942e-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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -7.75644583e-10, 5.54486942e-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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -5.71032934e-10, 1.15486986e-08]), 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: [4.64 4.64 4.64] Fitting Results: (array([ 4.64000000e+00, -5.71032934e-10, 1.15486986e-08]), 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: [[4.6399999999101595, 4.639999999915399], [4.639999999912409], [4.6399999999184], [4.639999999917445], [4.639999999916846]] Formation Energy Fits By Size: [[4.6399999999101595, 4.639999999915399], [4.639999999912409], [4.6399999999184], [4.639999999917445], [4.639999999916846]] 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" 4.639999999915399 "source-unit" "eV" "source-std-uncert-value" 3.001154880166723e-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" 5.430949777364731 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949777364731 "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" 4.639999999911478 "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" 5.430949777364731 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949777364731 "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" 4.639999999915399 "source-unit" "eV" "source-std-uncert-value" 3.001154880166723e-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" 5.430949777364731 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949777364731 "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" 4.639999999911478 "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" 5.430949777364731 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949777364731 "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" 5.430949777364731 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949777364731 "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" ] } } ]