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: Ag fcc EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000 [4.086000084877014] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.34400034 0. 0. ] [ 0. 16.34400034 0. ] [ 0. 0. 16.34400034]] Unrelaxed Cell Vector: [16.344000339508057, 0.0, 16.344000339508057, 0.0, 0.0, 16.344000339508057] Unrelaxed Cell Energy: -759.6656393408247 Energy of Unrelaxed Cell With Vacancy: -759.6656393408247 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:12 -755.655528* 0.0829 FIRE: 1 18:57:12 -755.656698* 0.0800 FIRE: 2 18:57:13 -755.658891* 0.0743 FIRE: 3 18:57:13 -755.661829* 0.0658 FIRE: 4 18:57:13 -755.665133* 0.0546 FIRE: 5 18:57:13 -755.668378* 0.0410 FIRE: 6 18:57:13 -755.671152* 0.0255 FIRE: 7 18:57:13 -755.673143* 0.0151 FIRE: 8 18:57:13 -755.674279* 0.0123 FIRE: 9 18:57:13 -755.674446* 0.0239 FIRE: 10 18:57:13 -755.674495* 0.0233 FIRE: 11 18:57:13 -755.674588* 0.0222 FIRE: 12 18:57:13 -755.674719* 0.0206 FIRE: 13 18:57:13 -755.674879* 0.0186 FIRE: 14 18:57:13 -755.675055* 0.0161 FIRE: 15 18:57:13 -755.675235* 0.0133 FIRE: 16 18:57:13 -755.675407* 0.0102 FIRE: 17 18:57:13 -755.675576* 0.0066 FIRE: 18 18:57:13 -755.675721* 0.0054 FIRE: 19 18:57:13 -755.675822* 0.0040 FIRE: 20 18:57:13 -755.675867* 0.0058 FIRE: 21 18:57:13 -755.675858* 0.0090 FIRE: 22 18:57:13 -755.675861* 0.0089 FIRE: 23 18:57:13 -755.675867* 0.0086 FIRE: 24 18:57:13 -755.675876* 0.0083 FIRE: 25 18:57:13 -755.675887* 0.0078 FIRE: 26 18:57:13 -755.675899* 0.0073 FIRE: 27 18:57:13 -755.675912* 0.0066 FIRE: 28 18:57:13 -755.675926* 0.0059 FIRE: 29 18:57:13 -755.675941* 0.0050 FIRE: 30 18:57:13 -755.675956* 0.0039 FIRE: 31 18:57:13 -755.675970* 0.0027 FIRE: 32 18:57:13 -755.675980* 0.0013 FIRE: 33 18:57:13 -755.675987* 0.0011 FIRE: 34 18:57:13 -755.675989* 0.0015 FIRE: 35 18:57:13 -755.675989* 0.0015 FIRE: 36 18:57:13 -755.675989* 0.0015 FIRE: 37 18:57:13 -755.675990* 0.0014 FIRE: 38 18:57:13 -755.675991* 0.0013 FIRE: 39 18:57:13 -755.675992* 0.0012 FIRE: 40 18:57:13 -755.675993* 0.0011 FIRE: 41 18:57:13 -755.675994* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021133 Iterations: 397 Function evaluations: 706 Current VFE: 1.0211328837157225 Energy of Supercell: -759.6656393408247 Unrelaxed Cell Volume: 4365.913107658636 Current Relaxed Cell Volume: 4362.141937837783 Current Relaxation Volume: 3.7711698208531743 Current Cell: [[ 1.63392949e+01 0.00000000e+00 0.00000000e+00] [-1.43432717e-06 1.63392919e+01 0.00000000e+00] [ 3.03934061e-05 1.73282666e-05 1.63392927e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:23 -755.677063* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021133 Iterations: 213 Function evaluations: 431 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:33 -755.677063* 0.0009 FIRE: 1 18:57:33 -755.677063* 0.0009 FIRE: 2 18:57:33 -755.677064* 0.0008 FIRE: 3 18:57:33 -755.677065* 0.0008 FIRE: 4 18:57:33 -755.677066* 0.0007 FIRE: 5 18:57:33 -755.677067* 0.0006 FIRE: 6 18:57:33 -755.677067* 0.0005 FIRE: 7 18:57:33 -755.677068* 0.0004 FIRE: 8 18:57:33 -755.677069* 0.0004 FIRE: 9 18:57:33 -755.677069* 0.0004 FIRE: 10 18:57:33 -755.677070* 0.0003 FIRE: 11 18:57:33 -755.677070* 0.0002 FIRE: 12 18:57:33 -755.677070* 0.0002 FIRE: 13 18:57:33 -755.677070* 0.0001 FIRE: 14 18:57:33 -755.677070* 0.0001 FIRE: 15 18:57:33 -755.677070* 0.0001 FIRE: 16 18:57:33 -755.677070* 0.0001 FIRE: 17 18:57:33 -755.677070* 0.0001 FIRE: 18 18:57:33 -755.677070* 0.0001 FIRE: 19 18:57:33 -755.677070* 0.0001 FIRE: 20 18:57:33 -755.677070* 0.0000 Optimization terminated successfully. Current function value: 1.021126 Iterations: 237 Function evaluations: 512 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.021125648394218 Vacancy Formation Energy (unrelaxed): 1.042667935738109 Unrelaxed Cell Volume: 4365.913107658636 Relaxed Cell Volume: 4362.141937837783 Relaxation Volume: 3.7711698208531743 Relaxed Cell Vector: [16.339299234337204, -2.0948164638069483e-06, 16.339299791910623, 3.7142466680605428e-06, 2.152243810922756e-05, 16.339299125065747] Unrelaxed Cell Vector: [16.344000339508057, 0.0, 16.344000339508057, 0.0, 0.0, 16.344000339508057] Relaxed Cell: [[ 1.63392992e+01 0.00000000e+00 0.00000000e+00] [-2.09481646e-06 1.63392998e+01 0.00000000e+00] [ 3.71424667e-06 2.15224381e-05 1.63392991e+01]] Unrelaxed Cell: [[16.34400034 0. 0. ] [ 0. 16.34400034 0. ] [ 0. 0. 16.34400034]] Supercell Size: 5 Unrelaxed Cell: [[20.43000042 0. 0. ] [ 0. 20.43000042 0. ] [ 0. 0. 20.43000042]] Unrelaxed Cell Vector: [20.43000042438507, 0.0, 20.43000042438507, 0.0, 0.0, 20.43000042438507] Unrelaxed Cell Energy: -1483.7219518377156 Energy of Unrelaxed Cell With Vacancy: -1483.7219518377156 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:48 -1479.711840* 0.0829 FIRE: 1 18:57:48 -1479.713010* 0.0800 FIRE: 2 18:57:48 -1479.715203* 0.0743 FIRE: 3 18:57:48 -1479.718141* 0.0658 FIRE: 4 18:57:48 -1479.721445* 0.0546 FIRE: 5 18:57:48 -1479.724690* 0.0410 FIRE: 6 18:57:48 -1479.727465* 0.0255 FIRE: 7 18:57:48 -1479.729458* 0.0151 FIRE: 8 18:57:48 -1479.730601* 0.0123 FIRE: 9 18:57:48 -1479.730788* 0.0239 FIRE: 10 18:57:48 -1479.730838* 0.0233 FIRE: 11 18:57:48 -1479.730935* 0.0222 FIRE: 12 18:57:48 -1479.731071* 0.0206 FIRE: 13 18:57:48 -1479.731237* 0.0186 FIRE: 14 18:57:48 -1479.731422* 0.0161 FIRE: 15 18:57:48 -1479.731614* 0.0133 FIRE: 16 18:57:48 -1479.731800* 0.0102 FIRE: 17 18:57:48 -1479.731987* 0.0068 FIRE: 18 18:57:48 -1479.732157* 0.0057 FIRE: 19 18:57:48 -1479.732293* 0.0044 FIRE: 20 18:57:48 -1479.732384* 0.0057 FIRE: 21 18:57:48 -1479.732434* 0.0091 FIRE: 22 18:57:48 -1479.732463* 0.0112 FIRE: 23 18:57:48 -1479.732495* 0.0117 FIRE: 24 18:57:48 -1479.732547* 0.0105 FIRE: 25 18:57:48 -1479.732614* 0.0075 FIRE: 26 18:57:48 -1479.732664* 0.0030 FIRE: 27 18:57:48 -1479.732658* 0.0027 FIRE: 28 18:57:48 -1479.732663* 0.0026 FIRE: 29 18:57:48 -1479.732673* 0.0025 FIRE: 30 18:57:48 -1479.732686* 0.0023 FIRE: 31 18:57:48 -1479.732701* 0.0020 FIRE: 32 18:57:48 -1479.732716* 0.0018 FIRE: 33 18:57:48 -1479.732729* 0.0016 FIRE: 34 18:57:48 -1479.732740* 0.0013 FIRE: 35 18:57:48 -1479.732750* 0.0011 FIRE: 36 18:57:48 -1479.732757* 0.0013 FIRE: 37 18:57:48 -1479.732763* 0.0014 FIRE: 38 18:57:48 -1479.732769* 0.0012 FIRE: 39 18:57:48 -1479.732773* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021192 Iterations: 423 Function evaluations: 763 Current VFE: 1.0211923862145795 Energy of Supercell: -1483.7219518377156 Unrelaxed Cell Volume: 8527.174038395764 Current Relaxed Cell Volume: 8523.409733241517 Current Relaxation Volume: 3.7643051542472676 Current Cell: [[ 2.04269922e+01 0.00000000e+00 0.00000000e+00] [-4.60119095e-07 2.04269937e+01 0.00000000e+00] [ 6.68926333e-07 -3.14710239e-07 2.04269952e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:12 -1479.733316* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021192 Iterations: 106 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:21 -1479.733316* 0.0010 FIRE: 1 18:58:21 -1479.733316* 0.0009 FIRE: 2 18:58:21 -1479.733318* 0.0009 FIRE: 3 18:58:22 -1479.733320* 0.0007 FIRE: 4 18:58:22 -1479.733322* 0.0006 FIRE: 5 18:58:22 -1479.733324* 0.0004 FIRE: 6 18:58:22 -1479.733325* 0.0004 FIRE: 7 18:58:22 -1479.733326* 0.0004 FIRE: 8 18:58:22 -1479.733326* 0.0004 FIRE: 9 18:58:22 -1479.733326* 0.0004 FIRE: 10 18:58:22 -1479.733326* 0.0004 FIRE: 11 18:58:22 -1479.733326* 0.0004 FIRE: 12 18:58:22 -1479.733326* 0.0003 FIRE: 13 18:58:22 -1479.733326* 0.0003 FIRE: 14 18:58:22 -1479.733326* 0.0002 FIRE: 15 18:58:22 -1479.733326* 0.0002 FIRE: 16 18:58:22 -1479.733327* 0.0002 FIRE: 17 18:58:22 -1479.733327* 0.0001 FIRE: 18 18:58:22 -1479.733327* 0.0001 FIRE: 19 18:58:22 -1479.733327* 0.0001 FIRE: 20 18:58:22 -1479.733327* 0.0001 Optimization terminated successfully. Current function value: 1.021181 Iterations: 178 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0211810111595696 Vacancy Formation Energy (unrelaxed): 1.0426679357456123 Unrelaxed Cell Volume: 8527.174038395764 Relaxed Cell Volume: 8523.409733241517 Relaxation Volume: 3.7643051542472676 Relaxed Cell Vector: [20.42699075311961, -4.7460241650131375e-07, 20.42699147834319, 6.881825792022802e-07, -3.129712750133762e-07, 20.42698848441535] Unrelaxed Cell Vector: [20.43000042438507, 0.0, 20.43000042438507, 0.0, 0.0, 20.43000042438507] Relaxed Cell: [[ 2.04269908e+01 0.00000000e+00 0.00000000e+00] [-4.74602417e-07 2.04269915e+01 0.00000000e+00] [ 6.88182579e-07 -3.12971275e-07 2.04269885e+01]] Unrelaxed Cell: [[20.43000042 0. 0. ] [ 0. 20.43000042 0. ] [ 0. 0. 20.43000042]] Supercell Size: 6 Unrelaxed Cell: [[24.51600051 0. 0. ] [ 0. 24.51600051 0. ] [ 0. 0. 24.51600051]] Unrelaxed Cell Vector: [24.516000509262085, 0.0, 24.516000509262085, 0.0, 0.0, 24.516000509262085] Unrelaxed Cell Energy: -2563.87153277789 Energy of Unrelaxed Cell With Vacancy: -2563.87153277789 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:35 -2559.861421* 0.0829 FIRE: 1 18:58:35 -2559.862591* 0.0800 FIRE: 2 18:58:35 -2559.864784* 0.0743 FIRE: 3 18:58:35 -2559.867722* 0.0658 FIRE: 4 18:58:35 -2559.871026* 0.0546 FIRE: 5 18:58:35 -2559.874270* 0.0410 FIRE: 6 18:58:35 -2559.877046* 0.0255 FIRE: 7 18:58:35 -2559.879038* 0.0151 FIRE: 8 18:58:35 -2559.880181* 0.0123 FIRE: 9 18:58:35 -2559.880369* 0.0239 FIRE: 10 18:58:35 -2559.880420* 0.0233 FIRE: 11 18:58:35 -2559.880516* 0.0222 FIRE: 12 18:58:35 -2559.880653* 0.0206 FIRE: 13 18:58:35 -2559.880820* 0.0186 FIRE: 14 18:58:35 -2559.881005* 0.0161 FIRE: 15 18:58:35 -2559.881198* 0.0133 FIRE: 16 18:58:35 -2559.881385* 0.0102 FIRE: 17 18:58:35 -2559.881573* 0.0068 FIRE: 18 18:58:35 -2559.881746* 0.0057 FIRE: 19 18:58:35 -2559.881887* 0.0044 FIRE: 20 18:58:35 -2559.881985* 0.0057 FIRE: 21 18:58:35 -2559.882046* 0.0091 FIRE: 22 18:58:35 -2559.882091* 0.0112 FIRE: 23 18:58:35 -2559.882145* 0.0118 FIRE: 24 18:58:35 -2559.882226* 0.0106 FIRE: 25 18:58:35 -2559.882328* 0.0076 FIRE: 26 18:58:35 -2559.882419* 0.0031 FIRE: 27 18:58:36 -2559.882453* 0.0022 FIRE: 28 18:58:36 -2559.882458* 0.0021 FIRE: 29 18:58:36 -2559.882467* 0.0020 FIRE: 30 18:58:36 -2559.882480* 0.0018 FIRE: 31 18:58:36 -2559.882495* 0.0017 FIRE: 32 18:58:36 -2559.882509* 0.0015 FIRE: 33 18:58:36 -2559.882522* 0.0013 FIRE: 34 18:58:36 -2559.882532* 0.0010 FIRE: 35 18:58:36 -2559.882540* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021236 Iterations: 169 Function evaluations: 400 Current VFE: 1.0212356000479303 Energy of Supercell: -2563.87153277789 Unrelaxed Cell Volume: 14734.956738347893 Current Relaxed Cell Volume: 14731.183990770414 Current Relaxation Volume: 3.7727475774790946 Current Cell: [[ 2.45139206e+01 0.00000000e+00 0.00000000e+00] [ 3.06551794e-05 2.45139064e+01 0.00000000e+00] [-2.56331739e-05 1.16065000e-04 2.45138969e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:52 -2559.882853* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021236 Iterations: 211 Function evaluations: 438 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:10 -2559.882853* 0.0010 FIRE: 1 18:59:10 -2559.882854* 0.0009 FIRE: 2 18:59:10 -2559.882856* 0.0008 FIRE: 3 18:59:10 -2559.882858* 0.0007 FIRE: 4 18:59:10 -2559.882860* 0.0006 FIRE: 5 18:59:10 -2559.882863* 0.0006 FIRE: 6 18:59:10 -2559.882865* 0.0005 FIRE: 7 18:59:10 -2559.882867* 0.0005 FIRE: 8 18:59:10 -2559.882868* 0.0006 FIRE: 9 18:59:10 -2559.882870* 0.0006 FIRE: 10 18:59:10 -2559.882871* 0.0005 FIRE: 11 18:59:10 -2559.882871* 0.0002 FIRE: 12 18:59:10 -2559.882871* 0.0002 FIRE: 13 18:59:11 -2559.882871* 0.0002 FIRE: 14 18:59:11 -2559.882871* 0.0002 FIRE: 15 18:59:11 -2559.882871* 0.0001 FIRE: 16 18:59:11 -2559.882871* 0.0001 FIRE: 17 18:59:11 -2559.882871* 0.0001 FIRE: 18 18:59:11 -2559.882871* 0.0001 FIRE: 19 18:59:11 -2559.882871* 0.0001 FIRE: 20 18:59:11 -2559.882871* 0.0001 Optimization terminated successfully. Current function value: 1.021218 Iterations: 293 Function evaluations: 608 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0212175146566551 Vacancy Formation Energy (unrelaxed): 1.0426679357419744 Unrelaxed Cell Volume: 14734.956738347893 Relaxed Cell Volume: 14731.183990770414 Relaxation Volume: 3.7727475774790946 Relaxed Cell Vector: [24.51390809789678, -7.074956815475336e-06, 24.513910034075884, -7.063497870217604e-06, 5.801019016103958e-07, 24.5139072892037] Unrelaxed Cell Vector: [24.516000509262085, 0.0, 24.516000509262085, 0.0, 0.0, 24.516000509262085] Relaxed Cell: [[ 2.45139081e+01 0.00000000e+00 0.00000000e+00] [-7.07495682e-06 2.45139100e+01 0.00000000e+00] [-7.06349787e-06 5.80101902e-07 2.45139073e+01]] Unrelaxed Cell: [[24.51600051 0. 0. ] [ 0. 24.51600051 0. ] [ 0. 0. 24.51600051]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.042667935738109, 1.0426679357456123, 1.0426679357419744] Formation Energy By Size: [1.021125648394218, 1.0211810111595696, 1.0212175146566551] Relaxation Volume By Size: [3.7711698208531743, 3.7643051542472676, 3.7727475774790946] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.04266794 1.04266794] Fitting Results: (array([ 1.04266794e+00, -9.84061888e-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: [1.02112565 1.02118101] Fitting Results: (array([ 1.0212391 , -0.00726069]), 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: [3.77116982 3.76430515] Fitting Results: (array([3.75710288, 0.90028415]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.04266794 1.04266794] Fitting Results: (array([1.04266794e+00, 1.07937818e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.02118101 1.02121751] Fitting Results: (array([ 1.02126766, -0.01083071]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.76430515 3.77274758] Fitting Results: (array([ 3.78434431, -2.50489481]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.04266794 1.04266794 1.04266794] Fitting Results: (array([ 1.04266794e+00, -4.59307688e-10]), array([1.47690942e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.02112565 1.02118101 1.02121751] Fitting Results: (array([ 1.02125166, -0.00816854]), array([4.42092144e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.77116982 3.76430515 3.77274758] Fitting Results: (array([3.76908396, 0.03435417]), array([4.02209213e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.04266794 1.04266794 1.04266794] Fitting Results: (array([ 1.04266794e+00, 1.00286423e-08, -3.64104780e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.02112565 1.02118101 1.02121751] Fitting Results: (array([ 1.02129073, -0.02631409, 0.06299497]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.77116982 3.76430515 3.77274758] Fitting Results: (array([ 3.80635395, -17.27335887, 60.0862994 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.04266794 1.04266794 1.04266794] Fitting Results: (array([ 1.04266794e+00, 5.07628908e-09, -7.03816793e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.02112565 1.02118101 1.02121751] Fitting Results: (array([ 1.02128401, -0.01774586, 0.12176966]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.77116982 3.76430515 3.77274758] Fitting Results: (array([ 3.79994406, -9.10075041, 116.14718851]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.04266794 1.04266794 1.04266794] Fitting Results: (array([ 1.04266794e+00, 3.44952729e-09, -1.87664014e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.02112565 1.02118101 1.02121751] Fitting Results: (array([ 1.02127968, -0.01493134, 0.32468369]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.77116982 3.76430515 3.77274758] Fitting Results: (array([ 3.79581439, -6.41619088, 309.69206451]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.0426679357534843, 1.0426679357369772], [1.0426679357462243], [1.0426679357236404], [1.0426679357275246], [1.0426679357300264]] Formation Energy Fits By Size: [[1.0212390966838725, 1.0212676568229817], [1.0212516577476427], [1.0212907319022608], [1.0212840117223556], [1.0212796821447108]] Relaxation Volume Fits By Size: [[3.7571028810869693, 3.784344312687649], [3.7690839627691757], [3.8063539461663423], [3.7999440571758556], [3.7958143891510905]] [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" 1.0426679357369772 "source-unit" "eV" "source-std-uncert-value" 1.808539127524037e-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" [ "fcc" ] } "host-a" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-c" { "source-value" 4.086000084877014 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.9674439036756857 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.086000084877014 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "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" 1.0212676568229817 "source-unit" "eV" "source-std-uncert-value" 2.9317923891642526e-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" [ "fcc" ] } "host-a" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-c" { "source-value" 4.086000084877014 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.9674439036756857 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.086000084877014 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.784344312687649 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02202861305151432 } "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" [ "fcc" ] } "host-a" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-b" { "source-value" 4.086000084877014 "source-unit" "angstrom" } "host-c" { "source-value" 4.086000084877014 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } ]