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: Ge diamond SW_DingAndersen_1986_Ge__MO_775478537242_000 [5.6536210402846345] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.96086312 0. 0. ] [ 0. 16.96086312 0. ] [ 0. 0. 16.96086312]] Unrelaxed Cell Vector: [16.960863120853904, 0.0, 16.960863120853904, 0.0, 0.0, 16.960863120853904] Unrelaxed Cell Energy: -833.7599999841015 Energy of Unrelaxed Cell With Vacancy: -833.7599999841015 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:38:00 -826.040000 0.000000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.860000 Iterations: 154 Function evaluations: 346 Current VFE: 3.859999999926572 Energy of Supercell: -833.7599999841015 Unrelaxed Cell Volume: 4879.146382295337 Current Relaxed Cell Volume: 4879.146382295337 Current Relaxation Volume: 0.0 Current Cell: [[16.96086312 0. 0. ] [ 0. 16.96086312 0. ] [ 0. 0. 16.96086312]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:38:01 -826.040000 0.000000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.860000 Iterations: 165 Function evaluations: 357 Step Time Energy fmax FIRE: 0 16:38:02 -826.040000 0.000000 Optimization terminated successfully. Current function value: 3.860000 Iterations: 165 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.859999999926572 Vacancy Formation Energy (unrelaxed): 3.859999999926572 Unrelaxed Cell Volume: 4879.146382295337 Relaxed Cell Volume: 4879.146382295337 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.960863120853904, 0.0, 16.960863120853904, 0.0, 0.0, 16.960863120853904] Unrelaxed Cell Vector: [16.960863120853904, 0.0, 16.960863120853904, 0.0, 0.0, 16.960863120853904] Relaxed Cell: [[16.96086312 0. 0. ] [ 0. 16.96086312 0. ] [ 0. 0. 16.96086312]] Unrelaxed Cell: [[16.96086312 0. 0. ] [ 0. 16.96086312 0. ] [ 0. 0. 16.96086312]] Supercell Size: 4 Unrelaxed Cell: [[22.61448416 0. 0. ] [ 0. 22.61448416 0. ] [ 0. 0. 22.61448416]] Unrelaxed Cell Vector: [22.614484161138538, 0.0, 22.614484161138538, 0.0, 0.0, 22.614484161138538] Unrelaxed Cell Energy: -1976.319999962312 Energy of Unrelaxed Cell With Vacancy: -1976.319999962312 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:38:03 -1968.600000 0.000000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.860000 Iterations: 163 Function evaluations: 351 Current VFE: 3.8599999999260035 Energy of Supercell: -1976.319999962312 Unrelaxed Cell Volume: 11565.384017292656 Current Relaxed Cell Volume: 11565.384017292656 Current Relaxation Volume: 0.0 Current Cell: [[22.61448416 0. 0. ] [ 0. 22.61448416 0. ] [ 0. 0. 22.61448416]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:38:05 -1968.600000 0.000000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.860000 Iterations: 151 Function evaluations: 339 Step Time Energy fmax FIRE: 0 16:38:06 -1968.600000 0.000000 Optimization terminated successfully. Current function value: 3.860000 Iterations: 176 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.8599999999260035 Vacancy Formation Energy (unrelaxed): 3.8599999999260035 Unrelaxed Cell Volume: 11565.384017292656 Relaxed Cell Volume: 11565.384017292656 Relaxation Volume: 0.0 Relaxed Cell Vector: [22.614484161138538, 0.0, 22.614484161138538, 0.0, 0.0, 22.614484161138538] Unrelaxed Cell Vector: [22.614484161138538, 0.0, 22.614484161138538, 0.0, 0.0, 22.614484161138538] Relaxed Cell: [[22.61448416 0. 0. ] [ 0. 22.61448416 0. ] [ 0. 0. 22.61448416]] Unrelaxed Cell: [[22.61448416 0. 0. ] [ 0. 22.61448416 0. ] [ 0. 0. 22.61448416]] Supercell Size: 5 Unrelaxed Cell: [[28.2681052 0. 0. ] [ 0. 28.2681052 0. ] [ 0. 0. 28.2681052]] Unrelaxed Cell Vector: [28.26810520142317, 0.0, 28.26810520142317, 0.0, 0.0, 28.26810520142317] Unrelaxed Cell Energy: -3859.999999926221 Energy of Unrelaxed Cell With Vacancy: -3859.999999926221 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 16:38:07 -3852.280000 0.000000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.860000 Iterations: 155 Function evaluations: 344 Current VFE: 3.8599999999260035 Energy of Supercell: -3859.999999926221 Unrelaxed Cell Volume: 22588.640658774697 Current Relaxed Cell Volume: 22588.640658774697 Current Relaxation Volume: 0.0 Current Cell: [[28.2681052 0. 0. ] [ 0. 28.2681052 0. ] [ 0. 0. 28.2681052]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 16:38:09 -3852.280000 0.000000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.860000 Iterations: 154 Function evaluations: 351 Step Time Energy fmax FIRE: 0 16:38:10 -3852.280000 0.000000 Optimization terminated successfully. Current function value: 3.860000 Iterations: 169 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.8599999999260035 Vacancy Formation Energy (unrelaxed): 3.8599999999260035 Unrelaxed Cell Volume: 22588.640658774697 Relaxed Cell Volume: 22588.640658774697 Relaxation Volume: 0.0 Relaxed Cell Vector: [28.26810520142317, 0.0, 28.26810520142317, 0.0, 0.0, 28.26810520142317] Unrelaxed Cell Vector: [28.26810520142317, 0.0, 28.26810520142317, 0.0, 0.0, 28.26810520142317] Relaxed Cell: [[28.2681052 0. 0. ] [ 0. 28.2681052 0. ] [ 0. 0. 28.2681052]] Unrelaxed Cell: [[28.2681052 0. 0. ] [ 0. 28.2681052 0. ] [ 0. 0. 28.2681052]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.859999999926572, 3.8599999999260035, 3.8599999999260035] Formation Energy By Size: [3.859999999926572, 3.8599999999260035, 3.8599999999260035] 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: [3.86 3.86] Fitting Results: (array([3.86000000e+00, 2.65445144e-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: [3.86 3.86] Fitting Results: (array([3.86000000e+00, 2.65445144e-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: [3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -1.21949032e-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: [3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -1.21949032e-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: [3.86 3.86 3.86] Fitting Results: (array([3.86000000e+00, 2.10894391e-11]), array([1.38154889e-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: [3.86 3.86 3.86] Fitting Results: (array([3.86000000e+00, 2.10894391e-11]), array([1.38154889e-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: [3.86 3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -8.75759229e-11, 2.89546574e-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: [3.86 3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -8.75759229e-11, 2.89546574e-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: [3.86 3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -3.77971732e-11, 4.38958318e-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: [3.86 3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -3.77971732e-11, 4.38958318e-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: [3.86 3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -2.15991608e-11, 9.14250071e-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: [3.86 3.86 3.86] Fitting Results: (array([ 3.86000000e+00, -2.15991608e-11, 9.14250071e-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: [[3.8599999999255856, 3.8599999999260013], [3.8599999999257686], [3.859999999926242], [3.859999999926165], [3.859999999926117]] Formation Energy Fits By Size: [[3.8599999999255856, 3.8599999999260013], [3.8599999999257686], [3.859999999926242], [3.859999999926165], [3.859999999926117]] 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" 3.8599999999260013 "source-unit" "eV" "source-std-uncert-value" 2.4069635173873394e-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" 5.6536210402846345 "source-unit" "angstrom" } "host-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "host-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.859999999926358 "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" 5.6536210402846345 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } } { "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" 3.8599999999260013 "source-unit" "eV" "source-std-uncert-value" 2.4069635173873394e-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" 5.6536210402846345 "source-unit" "angstrom" } "host-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "host-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.859999999926358 "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" 5.6536210402846345 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } } { "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" 5.6536210402846345 "source-unit" "angstrom" } "host-b" { "source-value" 5.6536210402846345 "source-unit" "angstrom" } "host-c" { "source-value" 5.6536210402846345 "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" [ "Ge" ] } } ]