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_Model1_Si__MO_800412945727_003 [5.1775534898] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[15.53266047 0. 0. ] [ 0. 15.53266047 0. ] [ 0. 0. 15.53266047]] Unrelaxed Cell Vector: [15.5326604694, 0.0, 15.5326604694, 0.0, 0.0, 15.5326604694] Unrelaxed Cell Energy: -740.76696461 Energy of Unrelaxed Cell With Vacancy: -740.76696461 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:31:05 -733.908011 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 164 Function evaluations: 355 Current VFE: 3.42947668801 Energy of Supercell: -740.76696461 Unrelaxed Cell Volume: 3747.46467 Current Relaxed Cell Volume: 3747.46467 Current Relaxation Volume: 0.0 Current Cell: [[15.53266047 0. 0. ] [ 0. 15.53266047 0. ] [ 0. 0. 15.53266047]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:31:06 -733.908011 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 168 Function evaluations: 361 Step Time Energy fmax FIRE: 0 01:31:08 -733.908011 0.0000 Optimization terminated successfully. Current function value: 3.429477 Iterations: 172 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.42947668801 Vacancy Formation Energy (unrelaxed): 3.42947668801 Unrelaxed Cell Volume: 3747.46467 Relaxed Cell Volume: 3747.46467 Relaxation Volume: 0.0 Relaxed Cell Vector: [15.5326604694, 0.0, 15.5326604694, 0.0, 0.0, 15.5326604694] Unrelaxed Cell Vector: [15.5326604694, 0.0, 15.5326604694, 0.0, 0.0, 15.5326604694] Relaxed Cell: [[15.53266047 0. 0. ] [ 0. 15.53266047 0. ] [ 0. 0. 15.53266047]] Unrelaxed Cell: [[15.53266047 0. 0. ] [ 0. 15.53266047 0. ] [ 0. 0. 15.53266047]] Supercell Size: 4 Unrelaxed Cell: [[20.71021396 0. 0. ] [ 0. 20.71021396 0. ] [ 0. 0. 20.71021396]] Unrelaxed Cell Vector: [20.7102139592, 0.0, 20.7102139592, 0.0, 0.0, 20.7102139592] Unrelaxed Cell Energy: -1755.89206426 Energy of Unrelaxed Cell With Vacancy: -1755.89206426 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:31:11 -1749.033111 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 161 Function evaluations: 350 Current VFE: 3.42947668801 Energy of Supercell: -1755.89206426 Unrelaxed Cell Volume: 8882.87921778 Current Relaxed Cell Volume: 8882.87921778 Current Relaxation Volume: 0.0 Current Cell: [[20.71021396 0. 0. ] [ 0. 20.71021396 0. ] [ 0. 0. 20.71021396]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:31:14 -1749.033111 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 165 Function evaluations: 355 Step Time Energy fmax FIRE: 0 01:31:18 -1749.033111 0.0000 Optimization terminated successfully. Current function value: 3.429477 Iterations: 170 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.42947668801 Vacancy Formation Energy (unrelaxed): 3.42947668801 Unrelaxed Cell Volume: 8882.87921778 Relaxed Cell Volume: 8882.87921778 Relaxation Volume: 0.0 Relaxed Cell Vector: [20.7102139592, 0.0, 20.7102139592, 0.0, 0.0, 20.7102139592] Unrelaxed Cell Vector: [20.7102139592, 0.0, 20.7102139592, 0.0, 0.0, 20.7102139592] Relaxed Cell: [[20.71021396 0. 0. ] [ 0. 20.71021396 0. ] [ 0. 0. 20.71021396]] Unrelaxed Cell: [[20.71021396 0. 0. ] [ 0. 20.71021396 0. ] [ 0. 0. 20.71021396]] Supercell Size: 5 Unrelaxed Cell: [[25.88776745 0. 0. ] [ 0. 25.88776745 0. ] [ 0. 0. 25.88776745]] Unrelaxed Cell Vector: [25.887767449000002, 0.0, 25.887767449000002, 0.0, 0.0, 25.887767449000002] Unrelaxed Cell Energy: -3429.47668801 Energy of Unrelaxed Cell With Vacancy: -3429.47668801 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 01:31:23 -3422.617735 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 150 Function evaluations: 343 Current VFE: 3.42947668801 Energy of Supercell: -3429.47668801 Unrelaxed Cell Volume: 17349.3734722 Current Relaxed Cell Volume: 17349.3734722 Current Relaxation Volume: 0.0 Current Cell: [[25.88776745 0. 0. ] [ 0. 25.88776745 0. ] [ 0. 0. 25.88776745]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 01:31:29 -3422.617735 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.429477 Iterations: 149 Function evaluations: 342 Step Time Energy fmax FIRE: 0 01:31:36 -3422.617735 0.0000 Optimization terminated successfully. Current function value: 3.429477 Iterations: 156 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.42947668801 Vacancy Formation Energy (unrelaxed): 3.42947668801 Unrelaxed Cell Volume: 17349.3734722 Relaxed Cell Volume: 17349.3734722 Relaxation Volume: 0.0 Relaxed Cell Vector: [25.887767449000002, 0.0, 25.887767449000002, 0.0, 0.0, 25.887767449000002] Unrelaxed Cell Vector: [25.887767449000002, 0.0, 25.887767449000002, 0.0, 0.0, 25.887767449000002] Relaxed Cell: [[25.88776745 0. 0. ] [ 0. 25.88776745 0. ] [ 0. 0. 25.88776745]] Unrelaxed Cell: [[25.88776745 0. 0. ] [ 0. 25.88776745 0. ] [ 0. 0. 25.88776745]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.4294766880112775, 3.429476688011164, 3.4294766880097995] Formation Energy By Size: [3.4294766880112775, 3.429476688011164, 3.4294766880097995] 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, 5.25021255e-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: [3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 5.25021255e-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: [3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 1.78815490e-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: [3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 1.78815490e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 4.10403023e-11]), array([5.90498919e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([3.42947669e+00, 4.10403023e-11]), array([5.90498919e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 7.51464264e-10, -1.89297479e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 7.51464264e-10, -1.89297479e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 4.26024434e-10, -2.86978726e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 4.26024434e-10, -2.86978726e-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: [3.42947669 3.42947669 3.42947669] Fitting Results: (array([ 3.42947669e+00, 3.20126293e-10, -5.97711244e-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, 3.20126293e-10, -5.97711244e-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([3.429476688011079, 3.429476688008366]) list([3.42947668800992]) list([3.429476688006817]) list([3.4294766880073086]) list([3.4294766880076226])] Formation Energy Fits By Size: [list([3.429476688011079, 3.429476688008366]) list([3.42947668800992]) list([3.429476688006817]) list([3.4294766880073086]) list([3.4294766880076226])] 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" 3.429476688008366 "source-unit" "eV" "source-std-uncert-value" 1.553868145265369e-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" 5.1775534898 "source-unit" "angstrom" } "host-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "host-c" { "source-value" 5.1775534898 "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" 3.4294766880110816 "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" 5.1775534898 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.1775534898 "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" 3.429476688008366 "source-unit" "eV" "source-std-uncert-value" 1.553868145265369e-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" 5.1775534898 "source-unit" "angstrom" } "host-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "host-c" { "source-value" 5.1775534898 "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" 3.4294766880110816 "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" 5.1775534898 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.1775534898 "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" 5.1775534898 "source-unit" "angstrom" } "host-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "host-c" { "source-value" 5.1775534898 "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" ] } } ]