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_LeeHwang_2012LDA_Si__MO_517338295712_001 [5.386678099632264] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.1600343 0. 0. ] [ 0. 16.1600343 0. ] [ 0. 0. 16.1600343]] Unrelaxed Cell Vector: [16.160034298896793, 0.0, 16.160034298896793, 0.0, 0.0, 16.160034298896793] Unrelaxed Cell Energy: -646.5398399876716 Energy of Unrelaxed Cell With Vacancy: -646.5398399876716 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:58 -640.553360* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.993240 Iterations: 172 Function evaluations: 363 Current VFE: 2.9932399999429435 Energy of Supercell: -646.5398399876716 Unrelaxed Cell Volume: 4220.13976707498 Current Relaxed Cell Volume: 4220.13976707498 Current Relaxation Volume: 0.0 Current Cell: [[16.1600343 0. 0. ] [ 0. 16.1600343 0. ] [ 0. 0. 16.1600343]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:01 -640.553360* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.993240 Iterations: 169 Function evaluations: 362 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:02 -640.553360* 0.0000 Optimization terminated successfully. Current function value: 2.993240 Iterations: 180 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 2.9932399999429435 Vacancy Formation Energy (unrelaxed): 2.9932399999429435 Unrelaxed Cell Volume: 4220.13976707498 Relaxed Cell Volume: 4220.13976707498 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.160034298896793, 0.0, 16.160034298896793, 0.0, 0.0, 16.160034298896793] Unrelaxed Cell Vector: [16.160034298896793, 0.0, 16.160034298896793, 0.0, 0.0, 16.160034298896793] Relaxed Cell: [[16.1600343 0. 0. ] [ 0. 16.1600343 0. ] [ 0. 0. 16.1600343]] Unrelaxed Cell: [[16.1600343 0. 0. ] [ 0. 16.1600343 0. ] [ 0. 0. 16.1600343]] Supercell Size: 4 Unrelaxed Cell: [[21.5467124 0. 0. ] [ 0. 21.5467124 0. ] [ 0. 0. 21.5467124]] Unrelaxed Cell Vector: [21.546712398529056, 0.0, 21.546712398529056, 0.0, 0.0, 21.546712398529056] Unrelaxed Cell Energy: -1532.538879970766 Energy of Unrelaxed Cell With Vacancy: -1532.538879970766 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:03 -1526.552400* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.993240 Iterations: 153 Function evaluations: 344 Current VFE: 2.993239999942716 Energy of Supercell: -1532.538879970766 Unrelaxed Cell Volume: 10003.294262696254 Current Relaxed Cell Volume: 10003.294262696254 Current Relaxation Volume: 0.0 Current Cell: [[21.5467124 0. 0. ] [ 0. 21.5467124 0. ] [ 0. 0. 21.5467124]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:04 -1526.552400* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.993240 Iterations: 155 Function evaluations: 344 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:08 -1526.552400* 0.0000 Optimization terminated successfully. Current function value: 2.993240 Iterations: 171 Function evaluations: 436 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 2.993239999942716 Vacancy Formation Energy (unrelaxed): 2.993239999942716 Unrelaxed Cell Volume: 10003.294262696254 Relaxed Cell Volume: 10003.294262696254 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.546712398529056, 0.0, 21.546712398529056, 0.0, 0.0, 21.546712398529056] Unrelaxed Cell Vector: [21.546712398529056, 0.0, 21.546712398529056, 0.0, 0.0, 21.546712398529056] Relaxed Cell: [[21.5467124 0. 0. ] [ 0. 21.5467124 0. ] [ 0. 0. 21.5467124]] Unrelaxed Cell: [[21.5467124 0. 0. ] [ 0. 21.5467124 0. ] [ 0. 0. 21.5467124]] Supercell Size: 5 Unrelaxed Cell: [[26.9333905 0. 0. ] [ 0. 26.9333905 0. ] [ 0. 0. 26.9333905]] Unrelaxed Cell Vector: [26.93339049816132, 0.0, 26.93339049816132, 0.0, 0.0, 26.93339049816132] Unrelaxed Cell Energy: -2993.2399999428276 Energy of Unrelaxed Cell With Vacancy: -2993.2399999428276 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:12 -2987.253520* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.993240 Iterations: 163 Function evaluations: 357 Current VFE: 2.993239999942489 Energy of Supercell: -2993.2399999428276 Unrelaxed Cell Volume: 19537.6841068286 Current Relaxed Cell Volume: 19537.6841068286 Current Relaxation Volume: 0.0 Current Cell: [[26.9333905 0. 0. ] [ 0. 26.9333905 0. ] [ 0. 0. 26.9333905]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:16 -2987.253520* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.993240 Iterations: 163 Function evaluations: 359 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:17 -2987.253520* 0.0000 Optimization terminated successfully. Current function value: 2.993240 Iterations: 171 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 2.993239999942489 Vacancy Formation Energy (unrelaxed): 2.993239999942489 Unrelaxed Cell Volume: 19537.6841068286 Relaxed Cell Volume: 19537.6841068286 Relaxation Volume: 0.0 Relaxed Cell Vector: [26.93339049816132, 0.0, 26.93339049816132, 0.0, 0.0, 26.93339049816132] Unrelaxed Cell Vector: [26.93339049816132, 0.0, 26.93339049816132, 0.0, 0.0, 26.93339049816132] Relaxed Cell: [[26.9333905 0. 0. ] [ 0. 26.9333905 0. ] [ 0. 0. 26.9333905]] Unrelaxed Cell: [[26.9333905 0. 0. ] [ 0. 26.9333905 0. ] [ 0. 0. 26.9333905]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [2.9932399999429435, 2.993239999942716, 2.993239999942489] Formation Energy By Size: [2.9932399999429435, 2.993239999942716, 2.993239999942489] 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: [2.99324 2.99324] Fitting Results: (array([2.9932400e+00, 1.0617776e-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: [2.99324 2.99324] Fitting Results: (array([2.9932400e+00, 1.0617776e-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: [2.99324 2.99324] Fitting Results: (array([2.99324000e+00, 2.98162972e-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: [2.99324 2.99324] Fitting Results: (array([2.99324000e+00, 2.98162972e-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: [2.99324 2.99324 2.99324] Fitting Results: (array([2.9932400e+00, 1.4583319e-11]), array([7.21092188e-27]), 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: [2.99324 2.99324 2.99324] Fitting Results: (array([2.9932400e+00, 1.4583319e-11]), array([7.21092188e-27]), 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: [2.99324 2.99324 2.99324] Fitting Results: (array([ 2.99324000e+00, 9.30894353e-11, -2.09185051e-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: [2.99324 2.99324 2.99324] Fitting Results: (array([ 2.99324000e+00, 9.30894353e-11, -2.09185051e-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: [2.99324 2.99324 2.99324] Fitting Results: (array([ 2.9932400e+00, 5.7126325e-11, -3.1712870e-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: [2.99324 2.99324 2.99324] Fitting Results: (array([ 2.9932400e+00, 5.7126325e-11, -3.1712870e-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: [2.99324 2.99324 2.99324] Fitting Results: (array([ 2.99324000e+00, 4.54239812e-11, -6.60506760e-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: [2.99324 2.99324 2.99324] Fitting Results: (array([ 2.99324000e+00, 4.54239812e-11, -6.60506760e-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: [[2.9932399999425483, 2.9932399999422485], [2.9932399999424235], [2.9932399999420793], [2.993239999942132], [2.9932399999421677]] Formation Energy Fits By Size: [[2.9932399999425483, 2.9932399999422485], [2.9932399999424235], [2.9932399999420793], [2.993239999942132], [2.9932399999421677]] 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" 2.9932399999422485 "source-unit" "eV" "source-std-uncert-value" 1.7497114868092467e-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" 5.386678099632264 "source-unit" "angstrom" } "host-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "host-c" { "source-value" 5.386678099632264 "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" 2.993239999942891 "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" 5.386678099632264 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.386678099632264 "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" 2.9932399999422485 "source-unit" "eV" "source-std-uncert-value" 1.7497114868092467e-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" 5.386678099632264 "source-unit" "angstrom" } "host-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "host-c" { "source-value" 5.386678099632264 "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" 2.993239999942891 "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" 5.386678099632264 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.386678099632264 "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" 5.386678099632264 "source-unit" "angstrom" } "host-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "host-c" { "source-value" 5.386678099632264 "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" ] } } ]