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_2014OptimizedSW1_Si__MO_800412945727_005 [5.177553474903107] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[15.53266042 0. 0. ] [ 0. 15.53266042 0. ] [ 0. 0. 15.53266042]] Unrelaxed Cell Vector: [15.53266042470932, 0.0, 15.53266042470932, 0.0, 0.0, 15.53266042470932] Unrelaxed Cell Energy: -740.7669646103988 Energy of Unrelaxed Cell With Vacancy: -740.7669646103988 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:38 -733.908011* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 167 Function evaluations: 360 Current VFE: 3.429476688011391 Energy of Supercell: -740.7669646103988 Unrelaxed Cell Volume: 3747.4646376536407 Current Relaxed Cell Volume: 3747.4646376536407 Current Relaxation Volume: 0.0 Current Cell: [[15.53266042 0. 0. ] [ 0. 15.53266042 0. ] [ 0. 0. 15.53266042]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:40 -733.908011* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 164 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:43 -733.908011* 0.0000 Optimization terminated successfully. Current function value: 3.429477 Iterations: 176 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.429476688011391 Vacancy Formation Energy (unrelaxed): 3.429476688011391 Unrelaxed Cell Volume: 3747.4646376536407 Relaxed Cell Volume: 3747.4646376536407 Relaxation Volume: 0.0 Relaxed Cell Vector: [15.53266042470932, 0.0, 15.53266042470932, 0.0, 0.0, 15.53266042470932] Unrelaxed Cell Vector: [15.53266042470932, 0.0, 15.53266042470932, 0.0, 0.0, 15.53266042470932] Relaxed Cell: [[15.53266042 0. 0. ] [ 0. 15.53266042 0. ] [ 0. 0. 15.53266042]] Unrelaxed Cell: [[15.53266042 0. 0. ] [ 0. 15.53266042 0. ] [ 0. 0. 15.53266042]] Supercell Size: 4 Unrelaxed Cell: [[20.7102139 0. 0. ] [ 0. 20.7102139 0. ] [ 0. 0. 20.7102139]] Unrelaxed Cell Vector: [20.710213899612427, 0.0, 20.710213899612427, 0.0, 0.0, 20.710213899612427] Unrelaxed Cell Energy: -1755.8920642617036 Energy of Unrelaxed Cell With Vacancy: -1755.8920642617036 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:46 -1749.033111* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 170 Function evaluations: 360 Current VFE: 3.429476688011164 Energy of Supercell: -1755.8920642617036 Unrelaxed Cell Volume: 8882.879141104915 Current Relaxed Cell Volume: 8882.879141104915 Current Relaxation Volume: 0.0 Current Cell: [[20.7102139 0. 0. ] [ 0. 20.7102139 0. ] [ 0. 0. 20.7102139]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:48 -1749.033111* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 172 Function evaluations: 369 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:50 -1749.033111* 0.0000 Optimization terminated successfully. Current function value: 3.429477 Iterations: 178 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.429476688011164 Vacancy Formation Energy (unrelaxed): 3.429476688011164 Unrelaxed Cell Volume: 8882.879141104915 Relaxed Cell Volume: 8882.879141104915 Relaxation Volume: 0.0 Relaxed Cell Vector: [20.710213899612427, 0.0, 20.710213899612427, 0.0, 0.0, 20.710213899612427] Unrelaxed Cell Vector: [20.710213899612427, 0.0, 20.710213899612427, 0.0, 0.0, 20.710213899612427] Relaxed Cell: [[20.7102139 0. 0. ] [ 0. 20.7102139 0. ] [ 0. 0. 20.7102139]] Unrelaxed Cell: [[20.7102139 0. 0. ] [ 0. 20.7102139 0. ] [ 0. 0. 20.7102139]] Supercell Size: 5 Unrelaxed Cell: [[25.88776737 0. 0. ] [ 0. 25.88776737 0. ] [ 0. 0. 25.88776737]] Unrelaxed Cell Vector: [25.887767374515533, 0.0, 25.887767374515533, 0.0, 0.0, 25.887767374515533] Unrelaxed Cell Energy: -3429.4766880110906 Energy of Unrelaxed Cell With Vacancy: -3429.4766880110906 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:53 -3422.617735* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 164 Function evaluations: 369 Current VFE: 3.429476688010709 Energy of Supercell: -3429.4766880110906 Unrelaxed Cell Volume: 17349.37332247055 Current Relaxed Cell Volume: 17349.37332247055 Current Relaxation Volume: 0.0 Current Cell: [[25.88776737 0. 0. ] [ 0. 25.88776737 0. ] [ 0. 0. 25.88776737]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:57 -3422.617735* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 162 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:59 -3422.617735* 0.0000 Optimization terminated successfully. Current function value: 3.429477 Iterations: 161 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.429476688010709 Vacancy Formation Energy (unrelaxed): 3.429476688010709 Unrelaxed Cell Volume: 17349.37332247055 Relaxed Cell Volume: 17349.37332247055 Relaxation Volume: 0.0 Relaxed Cell Vector: [25.887767374515533, 0.0, 25.887767374515533, 0.0, 0.0, 25.887767374515533] Unrelaxed Cell Vector: [25.887767374515533, 0.0, 25.887767374515533, 0.0, 0.0, 25.887767374515533] Relaxed Cell: [[25.88776737 0. 0. ] [ 0. 25.88776737 0. ] [ 0. 0. 25.88776737]] Unrelaxed Cell: [[25.88776737 0. 0. ] [ 0. 25.88776737 0. ] [ 0. 0. 25.88776737]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.429476688011391, 3.429476688011164, 3.429476688010709] Formation Energy By Size: [3.429476688011391, 3.429476688011164, 3.429476688010709] 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: [3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 1.06177771e-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: [3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 1.06177771e-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: [3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 5.95502364e-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: [3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 5.95502364e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 2.06909051e-11]), array([4.71205528e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 2.06909051e-11]), array([4.71205528e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 2.21375132e-10, -5.34737273e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 2.21375132e-10, -5.34737273e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 1.29443177e-10, -8.10672308e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 1.29443177e-10, -8.10672308e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 9.95285278e-11, -1.68844555e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 9.95285278e-11, -1.68844555e-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: [[3.4294766880109955, 3.42947668801023], [3.4294766880106717], [3.429476688009794], [3.4294766880099328], [3.429476688010021]] Formation Energy Fits By Size: [[3.4294766880109955, 3.42947668801023], [3.4294766880106717], [3.429476688009794], [3.4294766880099328], [3.429476688010021]] 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" 3.42947668801023 "source-unit" "eV" "source-std-uncert-value" 4.418687638008123e-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" 5.177553474903107 "source-unit" "angstrom" } "host-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "host-c" { "source-value" 5.177553474903107 "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" 3.4294766880110825 "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" 5.177553474903107 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177553474903107 "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" 3.42947668801023 "source-unit" "eV" "source-std-uncert-value" 4.418687638008123e-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" 5.177553474903107 "source-unit" "angstrom" } "host-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "host-c" { "source-value" 5.177553474903107 "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" 3.4294766880110825 "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" 5.177553474903107 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177553474903107 "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" 5.177553474903107 "source-unit" "angstrom" } "host-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "host-c" { "source-value" 5.177553474903107 "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" ] } } ]