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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 [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: -1000.0799999809245 Energy of Unrelaxed Cell With Vacancy: -1000.0799999809245 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:50 -990.820000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 177 Function evaluations: 369 Current VFE: 4.6299999999117745 Energy of Supercell: -1000.0799999809245 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 16:16:52 -990.820000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 180 Function evaluations: 375 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:54 -990.820000* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 181 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.6299999999117745 Vacancy Formation Energy (unrelaxed): 4.6299999999117745 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: -2370.5599999548404 Energy of Unrelaxed Cell With Vacancy: -2370.5599999548404 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:57 -2361.300000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 153 Function evaluations: 348 Current VFE: 4.629999999911888 Energy of Supercell: -2370.5599999548404 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 16:17:03 -2361.300000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 161 Function evaluations: 358 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:11 -2361.300000* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 172 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.629999999911888 Vacancy Formation Energy (unrelaxed): 4.629999999911888 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: -4629.9999999117945 Energy of Unrelaxed Cell With Vacancy: -4629.9999999117945 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:18 -4620.740000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 151 Function evaluations: 347 Current VFE: 4.629999999911888 Energy of Supercell: -4629.9999999117945 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 16:17:26 -4620.740000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 151 Function evaluations: 347 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:34 -4620.740000* 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 162 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.629999999911888 Vacancy Formation Energy (unrelaxed): 4.629999999911888 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: [4.6299999999117745, 4.629999999911888, 4.629999999911888] Formation Energy By Size: [4.6299999999117745, 4.629999999911888, 4.629999999911888] 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: [4.63 4.63] Fitting Results: (array([ 4.63000000e+00, -5.33831459e-12]), 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: [4.63 4.63] Fitting Results: (array([ 4.63000000e+00, -5.33831459e-12]), 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: [4.63 4.63] Fitting Results: (array([ 4.63000000e+00, -2.34241685e-17]), 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: [4.63 4.63] Fitting Results: (array([ 4.63000000e+00, -2.34241685e-17]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, -4.22358125e-12]), array([5.54116157e-28]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, -4.22358125e-12]), array([5.54116157e-28]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 1.75389479e-11, -5.79876501e-11]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 1.75389479e-11, -5.79876501e-11]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 7.56962652e-12, -8.79104617e-11]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 7.56962652e-12, -8.79104617e-11]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 4.32569319e-12, -1.83097442e-10]), 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: [4.63 4.63 4.63] Fitting Results: (array([ 4.63000000e+00, 4.32569319e-12, -1.83097442e-10]), 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: [[4.629999999911969, 4.629999999911886], [4.629999999911939], [4.629999999911841], [4.629999999911855], [4.629999999911867]] Formation Energy Fits By Size: [[4.629999999911969, 4.629999999911886], [4.629999999911939], [4.629999999911841], [4.629999999911855], [4.629999999911867]] 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" 4.629999999911886 "source-unit" "eV" "source-std-uncert-value" 5.240252676230739e-14 } "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" 4.629999999911664 "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" 4.629999999911886 "source-unit" "eV" "source-std-uncert-value" 5.240252676230739e-14 } "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" 4.629999999911664 "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" ] } } ]