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_1987_Ag__MO_212700056563_005 [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: -759.6656393406328 Energy of Unrelaxed Cell With Vacancy: -759.6656393406328 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:39 -755.655528* 0.0829 FIRE: 1 14:52:39 -755.656698* 0.0800 FIRE: 2 14:52:39 -755.658891* 0.0743 FIRE: 3 14:52:39 -755.661829* 0.0658 FIRE: 4 14:52:39 -755.665133* 0.0546 FIRE: 5 14:52:39 -755.668378* 0.0410 FIRE: 6 14:52:39 -755.671152* 0.0255 FIRE: 7 14:52:39 -755.673143* 0.0151 FIRE: 8 14:52:39 -755.674279* 0.0123 FIRE: 9 14:52:39 -755.674446* 0.0239 FIRE: 10 14:52:39 -755.674495* 0.0233 FIRE: 11 14:52:39 -755.674588* 0.0222 FIRE: 12 14:52:39 -755.674719* 0.0206 FIRE: 13 14:52:39 -755.674879* 0.0186 FIRE: 14 14:52:39 -755.675055* 0.0161 FIRE: 15 14:52:39 -755.675235* 0.0133 FIRE: 16 14:52:39 -755.675407* 0.0102 FIRE: 17 14:52:39 -755.675576* 0.0066 FIRE: 18 14:52:39 -755.675721* 0.0054 FIRE: 19 14:52:39 -755.675822* 0.0040 FIRE: 20 14:52:39 -755.675867* 0.0058 FIRE: 21 14:52:39 -755.675858* 0.0090 FIRE: 22 14:52:39 -755.675861* 0.0089 FIRE: 23 14:52:39 -755.675867* 0.0086 FIRE: 24 14:52:39 -755.675876* 0.0083 FIRE: 25 14:52:39 -755.675887* 0.0078 FIRE: 26 14:52:39 -755.675899* 0.0073 FIRE: 27 14:52:39 -755.675912* 0.0066 FIRE: 28 14:52:39 -755.675926* 0.0059 FIRE: 29 14:52:39 -755.675941* 0.0050 FIRE: 30 14:52:39 -755.675956* 0.0039 FIRE: 31 14:52:39 -755.675970* 0.0027 FIRE: 32 14:52:39 -755.675980* 0.0013 FIRE: 33 14:52:39 -755.675987* 0.0011 FIRE: 34 14:52:39 -755.675989* 0.0015 FIRE: 35 14:52:39 -755.675989* 0.0015 FIRE: 36 14:52:39 -755.675989* 0.0015 FIRE: 37 14:52:39 -755.675990* 0.0014 FIRE: 38 14:52:39 -755.675991* 0.0013 FIRE: 39 14:52:39 -755.675992* 0.0012 FIRE: 40 14:52:39 -755.675993* 0.0011 FIRE: 41 14:52:39 -755.675994* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021133 Iterations: 364 Function evaluations: 677 Current VFE: 1.0211328838281588 Energy of Supercell: -759.6656393406328 Unrelaxed Cell Volume: 4365.913107658636 Current Relaxed Cell Volume: 4362.141584618278 Current Relaxation Volume: 3.771523040358261 Current Cell: [[ 1.63392934e+01 0.00000000e+00 0.00000000e+00] [ 8.72452249e-06 1.63392924e+01 0.00000000e+00] [-4.47981189e-06 3.41505484e-05 1.63392923e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:41 -755.677063* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021133 Iterations: 183 Function evaluations: 377 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:42 -755.677063* 0.0009 FIRE: 1 14:52:42 -755.677063* 0.0009 FIRE: 2 14:52:42 -755.677064* 0.0008 FIRE: 3 14:52:42 -755.677065* 0.0008 FIRE: 4 14:52:42 -755.677066* 0.0007 FIRE: 5 14:52:42 -755.677067* 0.0006 FIRE: 6 14:52:42 -755.677067* 0.0005 FIRE: 7 14:52:42 -755.677068* 0.0004 FIRE: 8 14:52:42 -755.677069* 0.0004 FIRE: 9 14:52:42 -755.677069* 0.0004 FIRE: 10 14:52:42 -755.677070* 0.0003 FIRE: 11 14:52:42 -755.677070* 0.0002 FIRE: 12 14:52:42 -755.677070* 0.0002 FIRE: 13 14:52:42 -755.677070* 0.0001 FIRE: 14 14:52:42 -755.677070* 0.0001 FIRE: 15 14:52:42 -755.677070* 0.0001 FIRE: 16 14:52:42 -755.677070* 0.0001 FIRE: 17 14:52:42 -755.677070* 0.0001 FIRE: 18 14:52:42 -755.677070* 0.0001 FIRE: 19 14:52:42 -755.677070* 0.0001 FIRE: 20 14:52:42 -755.677070* 0.0000 Optimization terminated successfully. Current function value: 1.021126 Iterations: 233 Function evaluations: 521 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0211256476630979 Vacancy Formation Energy (unrelaxed): 1.0426679357370858 Unrelaxed Cell Volume: 4365.913107658636 Relaxed Cell Volume: 4362.141584618278 Relaxation Volume: 3.771523040358261 Relaxed Cell Vector: [16.339298908597023, 1.1475088948688805e-05, 16.339299597266447, -5.567237231440729e-06, 1.6224712437824555e-06, 16.339299775639617] Unrelaxed Cell Vector: [16.344000339508057, 0.0, 16.344000339508057, 0.0, 0.0, 16.344000339508057] Relaxed Cell: [[ 1.63392989e+01 0.00000000e+00 0.00000000e+00] [ 1.14750889e-05 1.63392996e+01 0.00000000e+00] [-5.56723723e-06 1.62247124e-06 1.63392998e+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: -1483.7219518374422 Energy of Unrelaxed Cell With Vacancy: -1483.7219518374422 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:43 -1479.711840* 0.0829 FIRE: 1 14:52:43 -1479.713010* 0.0800 FIRE: 2 14:52:43 -1479.715203* 0.0743 FIRE: 3 14:52:43 -1479.718141* 0.0658 FIRE: 4 14:52:43 -1479.721445* 0.0546 FIRE: 5 14:52:43 -1479.724690* 0.0410 FIRE: 6 14:52:43 -1479.727465* 0.0255 FIRE: 7 14:52:43 -1479.729458* 0.0151 FIRE: 8 14:52:43 -1479.730601* 0.0123 FIRE: 9 14:52:43 -1479.730788* 0.0239 FIRE: 10 14:52:43 -1479.730838* 0.0233 FIRE: 11 14:52:43 -1479.730935* 0.0222 FIRE: 12 14:52:43 -1479.731071* 0.0206 FIRE: 13 14:52:43 -1479.731237* 0.0186 FIRE: 14 14:52:43 -1479.731422* 0.0161 FIRE: 15 14:52:43 -1479.731614* 0.0133 FIRE: 16 14:52:43 -1479.731800* 0.0102 FIRE: 17 14:52:43 -1479.731987* 0.0068 FIRE: 18 14:52:43 -1479.732157* 0.0057 FIRE: 19 14:52:43 -1479.732293* 0.0044 FIRE: 20 14:52:43 -1479.732384* 0.0057 FIRE: 21 14:52:43 -1479.732434* 0.0091 FIRE: 22 14:52:43 -1479.732463* 0.0112 FIRE: 23 14:52:43 -1479.732495* 0.0117 FIRE: 24 14:52:43 -1479.732547* 0.0105 FIRE: 25 14:52:43 -1479.732614* 0.0075 FIRE: 26 14:52:43 -1479.732664* 0.0030 FIRE: 27 14:52:43 -1479.732658* 0.0027 FIRE: 28 14:52:43 -1479.732663* 0.0026 FIRE: 29 14:52:43 -1479.732673* 0.0025 FIRE: 30 14:52:43 -1479.732686* 0.0023 FIRE: 31 14:52:43 -1479.732701* 0.0020 FIRE: 32 14:52:43 -1479.732716* 0.0018 FIRE: 33 14:52:43 -1479.732729* 0.0016 FIRE: 34 14:52:43 -1479.732740* 0.0013 FIRE: 35 14:52:43 -1479.732750* 0.0011 FIRE: 36 14:52:43 -1479.732757* 0.0013 FIRE: 37 14:52:43 -1479.732763* 0.0014 FIRE: 38 14:52:43 -1479.732769* 0.0012 FIRE: 39 14:52:43 -1479.732773* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021192 Iterations: 500 Function evaluations: 863 Current VFE: 1.0211923864212622 Energy of Supercell: -1483.7219518374422 Unrelaxed Cell Volume: 8527.174038395764 Current Relaxed Cell Volume: 8523.409983578968 Current Relaxation Volume: 3.764054816796488 Current Cell: [[ 2.04269932e+01 0.00000000e+00 0.00000000e+00] [-5.85682827e-08 2.04269928e+01 0.00000000e+00] [-4.38877382e-07 -2.20700750e-07 2.04269958e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:46 -1479.733316* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021192 Iterations: 117 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:47 -1479.733316* 0.0010 FIRE: 1 14:52:47 -1479.733316* 0.0009 FIRE: 2 14:52:47 -1479.733318* 0.0009 FIRE: 3 14:52:47 -1479.733320* 0.0007 FIRE: 4 14:52:47 -1479.733322* 0.0006 FIRE: 5 14:52:47 -1479.733324* 0.0004 FIRE: 6 14:52:47 -1479.733325* 0.0004 FIRE: 7 14:52:47 -1479.733326* 0.0004 FIRE: 8 14:52:47 -1479.733326* 0.0004 FIRE: 9 14:52:47 -1479.733326* 0.0004 FIRE: 10 14:52:47 -1479.733326* 0.0004 FIRE: 11 14:52:47 -1479.733326* 0.0004 FIRE: 12 14:52:47 -1479.733326* 0.0003 FIRE: 13 14:52:47 -1479.733326* 0.0003 FIRE: 14 14:52:47 -1479.733326* 0.0002 FIRE: 15 14:52:47 -1479.733326* 0.0002 FIRE: 16 14:52:47 -1479.733327* 0.0002 FIRE: 17 14:52:47 -1479.733327* 0.0001 FIRE: 18 14:52:47 -1479.733327* 0.0001 FIRE: 19 14:52:47 -1479.733327* 0.0001 FIRE: 20 14:52:47 -1479.733327* 0.0001 Optimization terminated successfully. Current function value: 1.021181 Iterations: 178 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.0211810113248703 Vacancy Formation Energy (unrelaxed): 1.0426679357419744 Unrelaxed Cell Volume: 8527.174038395764 Relaxed Cell Volume: 8523.409983578968 Relaxation Volume: 3.764054816796488 Relaxed Cell Vector: [20.426989460749752, -5.991497172427047e-08, 20.426991011649935, -4.536170752314655e-07, -2.196665637667073e-07, 20.426990809161815] Unrelaxed Cell Vector: [20.43000042438507, 0.0, 20.43000042438507, 0.0, 0.0, 20.43000042438507] Relaxed Cell: [[ 2.04269895e+01 0.00000000e+00 0.00000000e+00] [-5.99149717e-08 2.04269910e+01 0.00000000e+00] [-4.53617075e-07 -2.19666564e-07 2.04269908e+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: -2563.8715327777395 Energy of Unrelaxed Cell With Vacancy: -2563.8715327777395 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:49 -2559.861421* 0.0829 FIRE: 1 14:52:49 -2559.862591* 0.0800 FIRE: 2 14:52:49 -2559.864784* 0.0743 FIRE: 3 14:52:49 -2559.867722* 0.0658 FIRE: 4 14:52:49 -2559.871026* 0.0546 FIRE: 5 14:52:49 -2559.874270* 0.0410 FIRE: 6 14:52:49 -2559.877046* 0.0255 FIRE: 7 14:52:49 -2559.879038* 0.0151 FIRE: 8 14:52:49 -2559.880181* 0.0123 FIRE: 9 14:52:49 -2559.880369* 0.0239 FIRE: 10 14:52:49 -2559.880420* 0.0233 FIRE: 11 14:52:49 -2559.880516* 0.0222 FIRE: 12 14:52:49 -2559.880653* 0.0206 FIRE: 13 14:52:49 -2559.880820* 0.0186 FIRE: 14 14:52:49 -2559.881005* 0.0161 FIRE: 15 14:52:49 -2559.881198* 0.0133 FIRE: 16 14:52:49 -2559.881385* 0.0102 FIRE: 17 14:52:49 -2559.881573* 0.0068 FIRE: 18 14:52:49 -2559.881746* 0.0057 FIRE: 19 14:52:49 -2559.881887* 0.0044 FIRE: 20 14:52:49 -2559.881985* 0.0057 FIRE: 21 14:52:49 -2559.882046* 0.0091 FIRE: 22 14:52:49 -2559.882091* 0.0112 FIRE: 23 14:52:49 -2559.882145* 0.0118 FIRE: 24 14:52:49 -2559.882226* 0.0106 FIRE: 25 14:52:49 -2559.882328* 0.0076 FIRE: 26 14:52:49 -2559.882419* 0.0031 FIRE: 27 14:52:49 -2559.882453* 0.0022 FIRE: 28 14:52:49 -2559.882458* 0.0021 FIRE: 29 14:52:49 -2559.882467* 0.0020 FIRE: 30 14:52:49 -2559.882480* 0.0018 FIRE: 31 14:52:49 -2559.882495* 0.0017 FIRE: 32 14:52:49 -2559.882509* 0.0015 FIRE: 33 14:52:49 -2559.882522* 0.0013 FIRE: 34 14:52:49 -2559.882532* 0.0010 FIRE: 35 14:52:49 -2559.882540* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021236 Iterations: 220 Function evaluations: 460 Current VFE: 1.02123558267931 Energy of Supercell: -2563.8715327777395 Unrelaxed Cell Volume: 14734.956738347893 Current Relaxed Cell Volume: 14731.185875914536 Current Relaxation Volume: 3.7708624333572516 Current Cell: [[2.45139211e+01 0.00000000e+00 0.00000000e+00] [9.95126365e-05 2.45139148e+01 0.00000000e+00] [1.03820052e-05 1.79363894e-05 2.45138911e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:52 -2559.882853* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021236 Iterations: 213 Function evaluations: 438 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:52:54 -2559.882853* 0.0010 FIRE: 1 14:52:54 -2559.882854* 0.0009 FIRE: 2 14:52:54 -2559.882856* 0.0008 FIRE: 3 14:52:54 -2559.882858* 0.0007 FIRE: 4 14:52:54 -2559.882860* 0.0006 FIRE: 5 14:52:54 -2559.882863* 0.0006 FIRE: 6 14:52:54 -2559.882865* 0.0005 FIRE: 7 14:52:54 -2559.882867* 0.0005 FIRE: 8 14:52:54 -2559.882868* 0.0006 FIRE: 9 14:52:54 -2559.882870* 0.0006 FIRE: 10 14:52:54 -2559.882871* 0.0005 FIRE: 11 14:52:54 -2559.882871* 0.0002 FIRE: 12 14:52:54 -2559.882871* 0.0002 FIRE: 13 14:52:54 -2559.882871* 0.0002 FIRE: 14 14:52:54 -2559.882871* 0.0002 FIRE: 15 14:52:54 -2559.882871* 0.0001 FIRE: 16 14:52:54 -2559.882871* 0.0001 FIRE: 17 14:52:54 -2559.882871* 0.0001 FIRE: 18 14:52:54 -2559.882871* 0.0001 FIRE: 19 14:52:54 -2559.882871* 0.0001 FIRE: 20 14:52:54 -2559.882871* 0.0001 Optimization terminated successfully. Current function value: 1.021218 Iterations: 217 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.021217517254172 Vacancy Formation Energy (unrelaxed): 1.0426679357415196 Unrelaxed Cell Volume: 14734.956738347893 Relaxed Cell Volume: 14731.185875914536 Relaxation Volume: 3.7708624333572516 Relaxed Cell Vector: [24.51390817202249, 5.878705915058005e-07, 24.513908098396023, 1.7054005430576544e-05, 1.8522813183413886e-05, 24.513907617394295] Unrelaxed Cell Vector: [24.516000509262085, 0.0, 24.516000509262085, 0.0, 0.0, 24.516000509262085] Relaxed Cell: [[2.45139082e+01 0.00000000e+00 0.00000000e+00] [5.87870592e-07 2.45139081e+01 0.00000000e+00] [1.70540054e-05 1.85228132e-05 2.45139076e+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: [1.0426679357370858, 1.0426679357419744, 1.0426679357415196] Formation Energy By Size: [1.0211256476630979, 1.0211810113248703, 1.021217517254172] Relaxation Volume By Size: [3.771523040358261, 3.764054816796488, 3.7708624333572516] [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, -6.41133103e-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 , -0.00726081]), 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: [3.77152304 3.76405482] Fitting Results: (array([3.7562193 , 0.97943916]), 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, 1.34910625e-10]), 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 1.02121752] Fitting Results: (array([ 1.02126766, -0.01083143]), 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: [3.76405482 3.77086243] Fitting Results: (array([ 3.78021356, -2.01984228]), 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, -4.43782664e-10]), array([2.08910354e-24]), 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 1.02121752] Fitting Results: (array([ 1.02125166, -0.00816881]), array([4.4224177e-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: [3.77152304 3.76405482 3.77086243] Fitting Results: (array([3.76677224, 0.21672808]), array([3.12037344e-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, 3.50073279e-09, -1.36939719e-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 1.02121752] Fitting Results: (array([ 1.02129074, -0.02631743, 0.06300563]), 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: [3.77152304 3.76405482 3.77086243] Fitting Results: (array([ 3.79959964, -15.02790461, 52.9240092 ]), 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, 1.63815394e-09, -2.64705324e-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 1.02121752] Fitting Results: (array([ 1.02128402, -0.01774775, 0.12179026]), 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: [3.77152304 3.76405482 3.77086243] Fitting Results: (array([ 3.79395381, -7.82947153, 102.30243725]), 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, 1.02632921e-09, -7.05803898e-08]), 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 1.02121752] Fitting Results: (array([ 1.02127969, -0.01493276, 0.32473863]), 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: [3.77152304 3.76405482 3.77086243] Fitting Results: (array([ 3.7903164 , -5.46491164, 272.77675339]), 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: [[1.042667935747103, 1.042667935740895], [1.0426679357443727], [1.0426679357358792], [1.0426679357373403], [1.0426679357382806]] Formation Energy Fits By Size: [[1.0212390977896801, 1.0212676627614545], [1.0212516609789095], [1.0212907417452723], [1.0212840204282443], [1.0212796901179908]] Relaxation Volume Fits By Size: [[3.756219303551347, 3.7802135550066533], [3.7667722396379455], [3.799599638963919], [3.7939538090937104], [3.7903163977246743]] [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" 1.042667935740895 "source-unit" "eV" "source-std-uncert-value" 1.806542513804813e-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" 2.9674439036746234 "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" 1.0212676627614545 "source-unit" "eV" "source-std-uncert-value" 2.930868607565595e-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" 2.9674439036746234 "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" 3.7802135550066533 "source-unit" "angstrom^3" "source-std-uncert-value" 0.019478225244723122 } "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" ] } } ]