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_Balamane_Hauch_Brittle_Si__MO_381114941873_001 [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: -1000.07995678 Energy of Unrelaxed Cell With Vacancy: -1000.07995678 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:49:14 -990.819957 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 194 Function evaluations: 386 Current VFE: 4.62999979991 Energy of Supercell: -1000.07995678 Unrelaxed Cell Volume: 4325.04984592 Current Relaxed Cell Volume: 4325.04990174 Current Relaxation Volume: -5.5826906646e-05 Current Cell: [[ 1.62928492e+01 0.00000000e+00 0.00000000e+00] [ 5.79116747e-09 1.62928495e+01 0.00000000e+00] [-3.86541417e-08 -2.01442601e-08 1.62928493e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:49:15 -990.819957 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 92 Function evaluations: 252 Step Time Energy fmax FIRE: 0 23:49:16 -990.819957 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 111 Function evaluations: 341 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 4.62999979991 Vacancy Formation Energy (unrelaxed): 4.62999979991 Unrelaxed Cell Volume: 4325.04984592 Relaxed Cell Volume: 4325.04990174 Relaxation Volume: -5.5826906646e-05 Relaxed Cell Vector: [16.292849209940023, 5.791167466085649e-09, 16.29284945043785, -3.865414174595394e-08, -2.0144260122543183e-08, 16.29284927796708] Unrelaxed Cell Vector: [16.29284924268, 0.0, 16.29284924268, 0.0, 0.0, 16.29284924268] Relaxed Cell: [[ 1.62928492e+01 0.00000000e+00 0.00000000e+00] [ 5.79116747e-09 1.62928495e+01 0.00000000e+00] [-3.86541417e-08 -2.01442601e-08 1.62928493e+01]] 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: -2370.55989755 Energy of Unrelaxed Cell With Vacancy: -2370.55989755 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:49:17 -2361.299898 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 165 Function evaluations: 360 Current VFE: 4.62999979991 Energy of Supercell: -2370.55989755 Unrelaxed Cell Volume: 10251.9700051 Current Relaxed Cell Volume: 10251.9702586 Current Relaxation Volume: -0.000253420128502 Current Cell: [[ 2.17237987e+01 0.00000000e+00 0.00000000e+00] [ 1.85587038e-07 2.17237990e+01 0.00000000e+00] [-1.30917297e-07 -3.53172487e-08 2.17237998e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:49:20 -2361.299898 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 97 Function evaluations: 265 Step Time Energy fmax FIRE: 0 23:49:22 -2361.299898 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 118 Function evaluations: 362 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 4.62999979991 Vacancy Formation Energy (unrelaxed): 4.62999979991 Unrelaxed Cell Volume: 10251.9700051 Relaxed Cell Volume: 10251.9702586 Relaxation Volume: -0.000253420128502 Relaxed Cell Vector: [21.723798873316923, 1.909999938856868e-07, 21.723799318859587, -1.3473571798516091e-07, -3.634733520097155e-08, 21.72379912570154] Unrelaxed Cell Vector: [21.72379899024, 0.0, 21.72379899024, 0.0, 0.0, 21.72379899024] Relaxed Cell: [[ 2.17237989e+01 0.00000000e+00 0.00000000e+00] [ 1.90999994e-07 2.17237993e+01 0.00000000e+00] [-1.34735718e-07 -3.63473352e-08 2.17237991e+01]] 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: -4629.99979991 Energy of Unrelaxed Cell With Vacancy: -4629.99979991 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 23:49:27 -4620.739800 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 154 Function evaluations: 346 Current VFE: 4.62999979991 Energy of Supercell: -4629.99979991 Unrelaxed Cell Volume: 20023.3789163 Current Relaxed Cell Volume: 20023.3792213 Current Relaxation Volume: -0.000304996476189 Current Cell: [[ 2.71547487e+01 0.00000000e+00 0.00000000e+00] [-7.14964805e-08 2.71547492e+01 0.00000000e+00] [-6.84359326e-08 1.67193509e-09 2.71547487e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 23:49:34 -4620.739800 0.0000 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.630000 Iterations: 88 Function evaluations: 257 Step Time Energy fmax FIRE: 0 23:49:39 -4620.739800 0.0000 Optimization terminated successfully. Current function value: 4.630000 Iterations: 98 Function evaluations: 337 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 4.62999979991 Vacancy Formation Energy (unrelaxed): 4.62999979991 Unrelaxed Cell Volume: 20023.3789163 Relaxed Cell Volume: 20023.3792213 Relaxation Volume: -0.000304996476189 Relaxed Cell Vector: [27.1547486718559, -7.149648050352267e-08, 27.154749217989576, -6.843593263330923e-08, 1.6719350899145847e-09, 27.154748737176167] Unrelaxed Cell Vector: [27.1547487378, 0.0, 27.1547487378, 0.0, 0.0, 27.1547487378] Relaxed Cell: [[ 2.71547487e+01 0.00000000e+00 0.00000000e+00] [-7.14964805e-08 2.71547492e+01 0.00000000e+00] [-6.84359326e-08 1.67193509e-09 2.71547487e+01]] 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: [4.6299997999117295, 4.629999799912639, 4.629999799913094] Formation Energy By Size: [4.629999799908546, 4.6299997999099105, 4.629999799911275] Relaxation Volume By Size: [-5.582690664596157e-05, -0.00025342012850160245, -0.00030499647618853487] [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: [4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -4.24713935e-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: [4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -6.37070707e-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: [-5.58269066e-05 -2.53420129e-04] Fitting Results: (array([-0.00039761, 0.00922814]), 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: [4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -5.96326415e-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: [4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -1.78897895e-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: [-0.00025342 -0.000305 ] Fitting Results: (array([-0.00035911, 0.00676411]), 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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -4.60038376e-11]), array([5.77504396e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.6299998e+00, -8.7385610e-11]), array([2.60241891e-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: [-5.58269066e-05 -2.53420129e-04 -3.04996476e-04] Fitting Results: (array([-0.0003811 , 0.00872157]), array([1.19020657e-10]), 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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -1.16260308e-10, 1.87203035e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -5.59010502e-10, 1.25667761e-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: [-5.58269066e-05 -2.53420129e-04 -3.04996476e-04] Fitting Results: (array([-0.00033708, -0.00136444, 0.02687487]), 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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -8.40763894e-11, 2.83803532e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -3.42962783e-10, 1.90514814e-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: [-5.58269066e-05 -2.53420129e-04 -3.04996476e-04] Fitting Results: (array([-0.00034408, 0.00325589, 0.04074284]), 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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -7.36036798e-11, 5.91098041e-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: [4.6299998 4.6299998 4.6299998] Fitting Results: (array([ 4.62999980e+00, -2.72660724e-10, 3.96798915e-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: [-5.58269066e-05 -2.53420129e-04 -3.04996476e-04] Fitting Results: (array([-0.0003485 , 0.00475934, 0.08485805]), 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([4.629999799913301, 4.629999799913568]) list([4.62999979991342]) list([4.6299997999137235]) list([4.629999799913673]) list([4.629999799913645])] Formation Energy Fits By Size: [list([4.6299997999109035, 4.629999799912702]) list([4.629999799911679]) list([4.629999799913737]) list([4.629999799913408]) list([4.629999799913202])] Relaxation Volume Fits By Size: [list([-0.0003976097768827457, -0.00035910936556498836]) list([-0.00038110389388212656]) list([-0.00033708077970792097]) list([-0.0003440812680500996]) list([-0.00034850210938560793])] [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" 4.629999799913568 "source-unit" "eV" "source-std-uncert-value" 1.5543122344752192e-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" 5.43094974756 "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" 4.629999799911672 "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" 4.629999799912702 "source-unit" "eV" "source-std-uncert-value" 1.0347278589506459e-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" 4.629999799911672 "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" -0.00035910936556498836 "source-unit" "angstrom^3" "source-std-uncert-value" 2.2028585857067394e-05 } "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" ] } } ]