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_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 [5.430949784815312] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.29284935 0. 0. ] [ 0. 16.29284935 0. ] [ 0. 0. 16.29284935]] Unrelaxed Cell Vector: [16.292849354445938, 0.0, 16.292849354445938, 0.0, 0.0, 16.292849354445938] Unrelaxed Cell Energy: -936.6623999821412 Energy of Unrelaxed Cell With Vacancy: -936.6623999821412 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:56 -927.989600* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 177 Function evaluations: 364 Current VFE: 4.336399999917489 Energy of Supercell: -936.6623999821412 Unrelaxed Cell Volume: 4325.049934924288 Current Relaxed Cell Volume: 4325.049934924288 Current Relaxation Volume: 0.0 Current Cell: [[16.29284935 0. 0. ] [ 0. 16.29284935 0. ] [ 0. 0. 16.29284935]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:57 -927.989600* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 176 Function evaluations: 360 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:58 -927.989600* 0.0000 Optimization terminated successfully. Current function value: 4.336400 Iterations: 187 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.336399999917489 Vacancy Formation Energy (unrelaxed): 4.336399999917489 Unrelaxed Cell Volume: 4325.049934924288 Relaxed Cell Volume: 4325.049934924288 Relaxation Volume: 0.0 Relaxed Cell Vector: [16.292849354445938, 0.0, 16.292849354445938, 0.0, 0.0, 16.292849354445938] Unrelaxed Cell Vector: [16.292849354445938, 0.0, 16.292849354445938, 0.0, 0.0, 16.292849354445938] Relaxed Cell: [[16.29284935 0. 0. ] [ 0. 16.29284935 0. ] [ 0. 0. 16.29284935]] Unrelaxed Cell: [[16.29284935 0. 0. ] [ 0. 16.29284935 0. ] [ 0. 0. 16.29284935]] Supercell Size: 4 Unrelaxed Cell: [[21.72379914 0. 0. ] [ 0. 21.72379914 0. ] [ 0. 0. 21.72379914]] Unrelaxed Cell Vector: [21.72379913926125, 0.0, 21.72379913926125, 0.0, 0.0, 21.72379913926125] Unrelaxed Cell Energy: -2220.236799957673 Energy of Unrelaxed Cell With Vacancy: -2220.236799957673 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:58 -2211.564000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 170 Function evaluations: 361 Current VFE: 4.336399999916466 Energy of Supercell: -2220.236799957673 Unrelaxed Cell Volume: 10251.970216116835 Current Relaxed Cell Volume: 10251.970216116835 Current Relaxation Volume: 0.0 Current Cell: [[21.72379914 0. 0. ] [ 0. 21.72379914 0. ] [ 0. 0. 21.72379914]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:59 -2211.564000* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 167 Function evaluations: 359 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:01 -2211.564000* 0.0000 Optimization terminated successfully. Current function value: 4.336400 Iterations: 170 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.336399999916466 Vacancy Formation Energy (unrelaxed): 4.336399999916466 Unrelaxed Cell Volume: 10251.970216116835 Relaxed Cell Volume: 10251.970216116835 Relaxation Volume: 0.0 Relaxed Cell Vector: [21.72379913926125, 0.0, 21.72379913926125, 0.0, 0.0, 21.72379913926125] Unrelaxed Cell Vector: [21.72379913926125, 0.0, 21.72379913926125, 0.0, 0.0, 21.72379913926125] Relaxed Cell: [[21.72379914 0. 0. ] [ 0. 21.72379914 0. ] [ 0. 0. 21.72379914]] Unrelaxed Cell: [[21.72379914 0. 0. ] [ 0. 21.72379914 0. ] [ 0. 0. 21.72379914]] Supercell Size: 5 Unrelaxed Cell: [[27.15474892 0. 0. ] [ 0. 27.15474892 0. ] [ 0. 0. 27.15474892]] Unrelaxed Cell Vector: [27.15474892407656, 0.0, 27.15474892407656, 0.0, 0.0, 27.15474892407656] Unrelaxed Cell Energy: -4336.399999917259 Energy of Unrelaxed Cell With Vacancy: -4336.399999917259 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:03 -4327.727200* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 155 Function evaluations: 351 Current VFE: 4.336399999915557 Energy of Supercell: -4336.399999917259 Unrelaxed Cell Volume: 20023.379328353174 Current Relaxed Cell Volume: 20023.379328353174 Current Relaxation Volume: 0.0 Current Cell: [[27.15474892 0. 0. ] [ 0. 27.15474892 0. ] [ 0. 0. 27.15474892]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:04 -4327.727200* 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.336400 Iterations: 155 Function evaluations: 351 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:17:06 -4327.727200* 0.0000 Optimization terminated successfully. Current function value: 4.336400 Iterations: 168 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.336399999915557 Vacancy Formation Energy (unrelaxed): 4.336399999915557 Unrelaxed Cell Volume: 20023.379328353174 Relaxed Cell Volume: 20023.379328353174 Relaxation Volume: 0.0 Relaxed Cell Vector: [27.15474892407656, 0.0, 27.15474892407656, 0.0, 0.0, 27.15474892407656] Unrelaxed Cell Vector: [27.15474892407656, 0.0, 27.15474892407656, 0.0, 0.0, 27.15474892407656] Relaxed Cell: [[27.15474892 0. 0. ] [ 0. 27.15474892 0. ] [ 0. 0. 27.15474892]] Unrelaxed Cell: [[27.15474892 0. 0. ] [ 0. 27.15474892 0. ] [ 0. 0. 27.15474892]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [4.336399999917489, 4.336399999916466, 4.336399999915557] Formation Energy By Size: [4.336399999917489, 4.336399999916466, 4.336399999915557] 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([4.3364000e+00, 4.7750834e-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([4.3364000e+00, 4.7750834e-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, 1.19265233e-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, 1.19265233e-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, 6.24997087e-11]), array([1.00138717e-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, 6.24997087e-11]), array([1.00138717e-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, 3.55055812e-10, -7.79536174e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, 3.55055812e-10, -7.79536174e-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: [4.3364 4.3364 4.3364] Fitting Results: (array([ 4.33640000e+00, 2.21038009e-10, -1.18179231e-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, 2.21038009e-10, -1.18179231e-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, 1.77428665e-10, -2.46140389e-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, 1.77428665e-10, -2.46140389e-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: [[4.336399999915717, 4.3363999999146], [4.336399999915242], [4.336399999913964], [4.336399999914165], [4.336399999914294]] Formation Energy Fits By Size: [[4.336399999915717, 4.3363999999146], [4.336399999915242], [4.336399999913964], [4.336399999914165], [4.336399999914294]] 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" 4.3363999999146 "source-unit" "eV" "source-std-uncert-value" 6.421529974431905e-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" 5.430949784815312 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949784815312 "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" 4.336399999917266 "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" 5.430949784815312 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949784815312 "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" 4.3363999999146 "source-unit" "eV" "source-std-uncert-value" 6.421529974431905e-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" 5.430949784815312 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949784815312 "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" 4.336399999917266 "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" 5.430949784815312 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949784815312 "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" 5.430949784815312 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949784815312 "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" ] } } ]