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_Hauch_Brittle_Si__MO_119167353542_003 [5.43094974756] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] Unrelaxed Cell Vector: [16.29284924268, 0.0, 16.29284924268, 0.0, 0.0, 16.29284924268] Unrelaxed Cell Energy: -936.662399982 Energy of Unrelaxed Cell With Vacancy: -936.662399982 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:42 -927.989600 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 174 Function evaluations: 366 Current VFE: 4.33639999992 Energy of Supercell: -936.662399982 Unrelaxed Cell Volume: 4325.04984592 Current Relaxed Cell Volume: 4325.04984592 Current Relaxation Volume: 0.0 Current Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:47 -927.989600 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 177 Function evaluations: 362 Step Time Energy fmax FIRE: 0 00:47:52 -927.989600 0.0000 Optimization terminated successfully. Current function value: 4.336400 Iterations: 178 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.33639999992 Vacancy Formation Energy (unrelaxed): 4.33639999992 Unrelaxed Cell Volume: 4325.04984592 Relaxed Cell Volume: 4325.04984592 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.29284924268, 0.0, 16.29284924268, 0.0, 0.0, 16.29284924268] Unrelaxed Cell Vector: [16.29284924268, 0.0, 16.29284924268, 0.0, 0.0, 16.29284924268] Relaxed Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] Unrelaxed Cell: [[16.29284924 0. 0. ] [ 0. 16.29284924 0. ] [ 0. 0. 16.29284924]] Supercell Size: 4 Unrelaxed Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] Unrelaxed Cell Vector: [21.72379899024, 0.0, 21.72379899024, 0.0, 0.0, 21.72379899024] Unrelaxed Cell Energy: -2220.23679996 Energy of Unrelaxed Cell With Vacancy: -2220.23679996 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:47:56 -2211.564000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 157 Function evaluations: 344 Current VFE: 4.33639999992 Energy of Supercell: -2220.23679996 Unrelaxed Cell Volume: 10251.9700051 Current Relaxed Cell Volume: 10251.9700051 Current Relaxation Volume: 0.0 Current Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:02 -2211.564000 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 160 Function evaluations: 350 Step Time Energy fmax FIRE: 0 00:48:09 -2211.564000 0.0000 Optimization terminated successfully. Current function value: 4.336400 Iterations: 171 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.33639999992 Vacancy Formation Energy (unrelaxed): 4.33639999992 Unrelaxed Cell Volume: 10251.9700051 Relaxed Cell Volume: 10251.9700051 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.72379899024, 0.0, 21.72379899024, 0.0, 0.0, 21.72379899024] Unrelaxed Cell Vector: [21.72379899024, 0.0, 21.72379899024, 0.0, 0.0, 21.72379899024] Relaxed Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] Unrelaxed Cell: [[21.72379899 0. 0. ] [ 0. 21.72379899 0. ] [ 0. 0. 21.72379899]] Supercell Size: 5 Unrelaxed Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] Unrelaxed Cell Vector: [27.1547487378, 0.0, 27.1547487378, 0.0, 0.0, 27.1547487378] Unrelaxed Cell Energy: -4336.39999992 Energy of Unrelaxed Cell With Vacancy: -4336.39999992 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:17 -4327.727200 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 153 Function evaluations: 346 Current VFE: 4.33639999992 Energy of Supercell: -4336.39999992 Unrelaxed Cell Volume: 20023.3789163 Current Relaxed Cell Volume: 20023.3789163 Current Relaxation Volume: 0.0 Current Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:48:31 -4327.727200 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 154 Function evaluations: 348 Step Time Energy fmax FIRE: 0 00:48:43 -4327.727200 0.0000 Optimization terminated successfully. Current function value: 4.336400 Iterations: 171 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.33639999992 Vacancy Formation Energy (unrelaxed): 4.33639999992 Unrelaxed Cell Volume: 20023.3789163 Relaxed Cell Volume: 20023.3789163 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.1547487378, 0.0, 27.1547487378, 0.0, 0.0, 27.1547487378] Unrelaxed Cell Vector: [27.1547487378, 0.0, 27.1547487378, 0.0, 0.0, 27.1547487378] Relaxed Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] Unrelaxed Cell: [[27.15474874 0. 0. ] [ 0. 27.15474874 0. ] [ 0. 0. 27.15474874]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.336399999917489, 4.336399999915557, 4.336399999916466] Formation Energy By Size: [4.336399999917489, 4.336399999915557, 4.336399999916466] 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: [4.3364 4.3364] Fitting Results: (array([4.33640000e+00, 9.02221444e-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: [4.3364 4.3364] Fitting Results: (array([4.33640000e+00, 9.02221444e-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: [4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -1.19265273e-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: [4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -1.19265273e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([4.33640000e+00, 4.71995037e-11]), array([8.60891305e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([4.33640000e+00, 4.71995037e-11]), array([8.60891305e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -8.10593015e-10, 2.28564846e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -8.10593015e-10, 2.28564846e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -4.17644904e-10, 3.46508832e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -4.17644904e-10, 3.46508832e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -2.89779359e-10, 7.21698883e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, -2.89779359e-10, 7.21698883e-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([4.336399999914144, 4.336399999917417]) list([4.336399999915552]) list([4.336399999919294]) list([4.336399999918696]) list([4.3363999999183225])] Formation Energy Fits By Size: [list([4.336399999914144, 4.336399999917417]) list([4.336399999915552]) list([4.336399999919294]) list([4.336399999918696]) list([4.3363999999183225])] 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" 4.336399999917417 "source-unit" "eV" "source-std-uncert-value" 1.8767210008263646e-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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" 4.336399999917263 "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" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" 4.336399999917417 "source-unit" "eV" "source-std-uncert-value" 1.8767210008263646e-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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" 4.336399999917263 "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" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" ] } } ]