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_Ackland_Tichy_Ag__MO_212700056563_004 [4.08600008488] 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: [16.34400033952, 0.0, 16.34400033952, 0.0, 0.0, 16.34400033952] Unrelaxed Cell Energy: -759.665639341 Energy of Unrelaxed Cell With Vacancy: -759.665639341 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:37:11 -755.655528 0.0829 FIRE: 1 18:37:11 -755.656698 0.0800 FIRE: 2 18:37:11 -755.658891 0.0743 FIRE: 3 18:37:11 -755.661829 0.0658 FIRE: 4 18:37:11 -755.665133 0.0546 FIRE: 5 18:37:11 -755.668378 0.0410 FIRE: 6 18:37:11 -755.671152 0.0255 FIRE: 7 18:37:11 -755.673143 0.0151 FIRE: 8 18:37:11 -755.674279 0.0123 FIRE: 9 18:37:11 -755.674446 0.0239 FIRE: 10 18:37:11 -755.674495 0.0233 FIRE: 11 18:37:11 -755.674588 0.0222 FIRE: 12 18:37:11 -755.674719 0.0206 FIRE: 13 18:37:11 -755.674879 0.0186 FIRE: 14 18:37:11 -755.675055 0.0161 FIRE: 15 18:37:11 -755.675235 0.0133 FIRE: 16 18:37:11 -755.675407 0.0102 FIRE: 17 18:37:11 -755.675576 0.0066 FIRE: 18 18:37:11 -755.675721 0.0054 FIRE: 19 18:37:11 -755.675822 0.0040 FIRE: 20 18:37:11 -755.675867 0.0058 FIRE: 21 18:37:11 -755.675858 0.0090 FIRE: 22 18:37:11 -755.675861 0.0089 FIRE: 23 18:37:11 -755.675867 0.0086 FIRE: 24 18:37:11 -755.675876 0.0083 FIRE: 25 18:37:11 -755.675887 0.0078 FIRE: 26 18:37:11 -755.675899 0.0073 FIRE: 27 18:37:11 -755.675912 0.0066 FIRE: 28 18:37:11 -755.675926 0.0059 FIRE: 29 18:37:11 -755.675941 0.0050 FIRE: 30 18:37:11 -755.675956 0.0039 FIRE: 31 18:37:11 -755.675970 0.0027 FIRE: 32 18:37:11 -755.675980 0.0013 FIRE: 33 18:37:11 -755.675987 0.0011 FIRE: 34 18:37:11 -755.675989 0.0015 FIRE: 35 18:37:11 -755.675989 0.0015 FIRE: 36 18:37:11 -755.675989 0.0015 FIRE: 37 18:37:11 -755.675990 0.0014 FIRE: 38 18:37:11 -755.675991 0.0013 FIRE: 39 18:37:11 -755.675992 0.0012 FIRE: 40 18:37:11 -755.675993 0.0011 FIRE: 41 18:37:11 -755.675994 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021133 Iterations: 376 Function evaluations: 691 Current VFE: 1.02113288552 Energy of Supercell: -759.665639341 Unrelaxed Cell Volume: 4365.91310767 Current Relaxed Cell Volume: 4362.14129145 Current Relaxation Volume: 3.77181622035 Current Cell: [[1.63392924e+01 0.00000000e+00 0.00000000e+00] [2.60437372e-05 1.63392928e+01 0.00000000e+00] [3.58284719e-05 5.93926377e-06 1.63392918e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:37:18 -755.677063 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021133 Iterations: 197 Function evaluations: 401 Step Time Energy fmax FIRE: 0 18:37:25 -755.677063 0.0009 FIRE: 1 18:37:25 -755.677063 0.0009 FIRE: 2 18:37:25 -755.677064 0.0008 FIRE: 3 18:37:25 -755.677065 0.0008 FIRE: 4 18:37:25 -755.677066 0.0007 FIRE: 5 18:37:25 -755.677067 0.0006 FIRE: 6 18:37:25 -755.677067 0.0005 FIRE: 7 18:37:25 -755.677068 0.0004 FIRE: 8 18:37:25 -755.677069 0.0004 FIRE: 9 18:37:25 -755.677069 0.0004 FIRE: 10 18:37:25 -755.677070 0.0003 FIRE: 11 18:37:25 -755.677070 0.0002 FIRE: 12 18:37:25 -755.677070 0.0002 FIRE: 13 18:37:25 -755.677070 0.0001 FIRE: 14 18:37:25 -755.677070 0.0001 FIRE: 15 18:37:25 -755.677070 0.0001 FIRE: 16 18:37:25 -755.677070 0.0001 FIRE: 17 18:37:25 -755.677070 0.0001 FIRE: 18 18:37:25 -755.677070 0.0001 FIRE: 19 18:37:25 -755.677070 0.0001 Optimization terminated successfully. Current function value: 1.021126 Iterations: 278 Function evaluations: 592 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0211256474 Vacancy Formation Energy (unrelaxed): 1.04266793574 Unrelaxed Cell Volume: 4365.91310767 Relaxed Cell Volume: 4362.14129145 Relaxation Volume: 3.77181622035 Relaxed Cell Vector: [16.33929978971605, 3.512489960620337e-08, 16.339300064501735, 7.525549255795332e-07, 9.418749029138661e-06, 16.339299245747682] Unrelaxed Cell Vector: [16.34400033952, 0.0, 16.34400033952, 0.0, 0.0, 16.34400033952] Relaxed Cell: [[1.63392998e+01 0.00000000e+00 0.00000000e+00] [3.51248996e-08 1.63393001e+01 0.00000000e+00] [7.52554926e-07 9.41874903e-06 1.63392992e+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: [20.4300004244, 0.0, 20.4300004244, 0.0, 0.0, 20.4300004244] Unrelaxed Cell Energy: -1483.72195184 Energy of Unrelaxed Cell With Vacancy: -1483.72195184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:37:34 -1479.711840 0.0829 FIRE: 1 18:37:34 -1479.713010 0.0800 FIRE: 2 18:37:34 -1479.715203 0.0743 FIRE: 3 18:37:34 -1479.718141 0.0658 FIRE: 4 18:37:34 -1479.721445 0.0546 FIRE: 5 18:37:34 -1479.724690 0.0410 FIRE: 6 18:37:34 -1479.727465 0.0255 FIRE: 7 18:37:34 -1479.729458 0.0151 FIRE: 8 18:37:34 -1479.730601 0.0123 FIRE: 9 18:37:34 -1479.730788 0.0239 FIRE: 10 18:37:34 -1479.730838 0.0233 FIRE: 11 18:37:34 -1479.730935 0.0222 FIRE: 12 18:37:34 -1479.731071 0.0206 FIRE: 13 18:37:34 -1479.731237 0.0186 FIRE: 14 18:37:34 -1479.731422 0.0161 FIRE: 15 18:37:34 -1479.731614 0.0133 FIRE: 16 18:37:34 -1479.731800 0.0102 FIRE: 17 18:37:34 -1479.731987 0.0068 FIRE: 18 18:37:34 -1479.732157 0.0057 FIRE: 19 18:37:34 -1479.732293 0.0044 FIRE: 20 18:37:34 -1479.732384 0.0057 FIRE: 21 18:37:34 -1479.732434 0.0091 FIRE: 22 18:37:34 -1479.732463 0.0112 FIRE: 23 18:37:34 -1479.732495 0.0117 FIRE: 24 18:37:34 -1479.732547 0.0105 FIRE: 25 18:37:34 -1479.732614 0.0075 FIRE: 26 18:37:34 -1479.732664 0.0030 FIRE: 27 18:37:34 -1479.732658 0.0027 FIRE: 28 18:37:34 -1479.732663 0.0026 FIRE: 29 18:37:34 -1479.732673 0.0025 FIRE: 30 18:37:34 -1479.732686 0.0023 FIRE: 31 18:37:34 -1479.732701 0.0020 FIRE: 32 18:37:34 -1479.732716 0.0018 FIRE: 33 18:37:34 -1479.732729 0.0016 FIRE: 34 18:37:34 -1479.732740 0.0013 FIRE: 35 18:37:34 -1479.732750 0.0011 FIRE: 36 18:37:34 -1479.732757 0.0013 FIRE: 37 18:37:34 -1479.732763 0.0014 FIRE: 38 18:37:34 -1479.732769 0.0012 FIRE: 39 18:37:34 -1479.732773 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021192 Iterations: 263 Function evaluations: 519 Current VFE: 1.02119242472 Energy of Supercell: -1483.72195184 Unrelaxed Cell Volume: 8527.17403841 Current Relaxed Cell Volume: 8523.40962967 Current Relaxation Volume: 3.76440874795 Current Cell: [[2.04269911e+01 0.00000000e+00 0.00000000e+00] [1.25428869e-05 2.04269968e+01 0.00000000e+00] [9.20148629e-05 6.36898252e-05 2.04269931e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:37:45 -1479.733316 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021192 Iterations: 199 Function evaluations: 416 Step Time Energy fmax FIRE: 0 18:37:52 -1479.733316 0.0010 FIRE: 1 18:37:52 -1479.733316 0.0009 FIRE: 2 18:37:52 -1479.733318 0.0009 FIRE: 3 18:37:52 -1479.733320 0.0007 FIRE: 4 18:37:52 -1479.733322 0.0006 FIRE: 5 18:37:52 -1479.733324 0.0004 FIRE: 6 18:37:52 -1479.733325 0.0004 FIRE: 7 18:37:52 -1479.733326 0.0004 FIRE: 8 18:37:52 -1479.733326 0.0004 FIRE: 9 18:37:52 -1479.733326 0.0004 FIRE: 10 18:37:52 -1479.733326 0.0004 FIRE: 11 18:37:52 -1479.733326 0.0004 FIRE: 12 18:37:52 -1479.733326 0.0003 FIRE: 13 18:37:52 -1479.733326 0.0003 FIRE: 14 18:37:52 -1479.733326 0.0002 FIRE: 15 18:37:52 -1479.733326 0.0002 FIRE: 16 18:37:52 -1479.733327 0.0002 FIRE: 17 18:37:52 -1479.733327 0.0001 FIRE: 18 18:37:52 -1479.733327 0.0001 FIRE: 19 18:37:52 -1479.733327 0.0001 Optimization terminated successfully. Current function value: 1.021181 Iterations: 282 Function evaluations: 571 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.02118101342 Vacancy Formation Energy (unrelaxed): 1.04266793574 Unrelaxed Cell Volume: 8527.17403841 Relaxed Cell Volume: 8523.40962967 Relaxation Volume: 3.76440874795 Relaxed Cell Vector: [20.42699167344193, 2.4953217311806397e-05, 20.426990194203675, 2.0863188622726142e-07, 2.735515516388287e-06, 20.426989111186145] Unrelaxed Cell Vector: [20.4300004244, 0.0, 20.4300004244, 0.0, 0.0, 20.4300004244] Relaxed Cell: [[2.04269917e+01 0.00000000e+00 0.00000000e+00] [2.49532173e-05 2.04269902e+01 0.00000000e+00] [2.08631886e-07 2.73551552e-06 2.04269891e+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: [24.51600050928, 0.0, 24.51600050928, 0.0, 0.0, 24.51600050928] Unrelaxed Cell Energy: -2563.87153278 Energy of Unrelaxed Cell With Vacancy: -2563.87153278 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:38:04 -2559.861421 0.0829 FIRE: 1 18:38:04 -2559.862591 0.0800 FIRE: 2 18:38:04 -2559.864784 0.0743 FIRE: 3 18:38:04 -2559.867722 0.0658 FIRE: 4 18:38:04 -2559.871026 0.0546 FIRE: 5 18:38:04 -2559.874270 0.0410 FIRE: 6 18:38:04 -2559.877046 0.0255 FIRE: 7 18:38:04 -2559.879038 0.0151 FIRE: 8 18:38:04 -2559.880181 0.0123 FIRE: 9 18:38:04 -2559.880369 0.0239 FIRE: 10 18:38:04 -2559.880420 0.0233 FIRE: 11 18:38:04 -2559.880516 0.0222 FIRE: 12 18:38:04 -2559.880653 0.0206 FIRE: 13 18:38:04 -2559.880820 0.0186 FIRE: 14 18:38:04 -2559.881005 0.0161 FIRE: 15 18:38:04 -2559.881198 0.0133 FIRE: 16 18:38:04 -2559.881385 0.0102 FIRE: 17 18:38:04 -2559.881573 0.0068 FIRE: 18 18:38:04 -2559.881746 0.0057 FIRE: 19 18:38:04 -2559.881887 0.0044 FIRE: 20 18:38:04 -2559.881985 0.0057 FIRE: 21 18:38:04 -2559.882046 0.0091 FIRE: 22 18:38:04 -2559.882091 0.0112 FIRE: 23 18:38:04 -2559.882145 0.0118 FIRE: 24 18:38:04 -2559.882226 0.0106 FIRE: 25 18:38:04 -2559.882328 0.0076 FIRE: 26 18:38:04 -2559.882419 0.0031 FIRE: 27 18:38:04 -2559.882453 0.0022 FIRE: 28 18:38:04 -2559.882458 0.0021 FIRE: 29 18:38:04 -2559.882467 0.0020 FIRE: 30 18:38:04 -2559.882480 0.0018 FIRE: 31 18:38:04 -2559.882495 0.0017 FIRE: 32 18:38:04 -2559.882509 0.0015 FIRE: 33 18:38:04 -2559.882522 0.0013 FIRE: 34 18:38:04 -2559.882532 0.0010 FIRE: 35 18:38:05 -2559.882540 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021236 Iterations: 251 Function evaluations: 500 Current VFE: 1.0212355814 Energy of Supercell: -2563.87153278 Unrelaxed Cell Volume: 14734.9567384 Current Relaxed Cell Volume: 14731.1946684 Current Relaxation Volume: 3.76206997815 Current Cell: [[ 2.45139206e+01 0.00000000e+00 0.00000000e+00] [ 9.93392213e-05 2.45139098e+01 0.00000000e+00] [ 1.92111915e-05 -1.56603233e-06 2.45139113e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:38:23 -2559.882853 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.021236 Iterations: 184 Function evaluations: 405 Step Time Energy fmax FIRE: 0 18:38:40 -2559.882853 0.0010 FIRE: 1 18:38:40 -2559.882854 0.0009 FIRE: 2 18:38:40 -2559.882856 0.0008 FIRE: 3 18:38:40 -2559.882858 0.0007 FIRE: 4 18:38:40 -2559.882860 0.0006 FIRE: 5 18:38:40 -2559.882863 0.0006 FIRE: 6 18:38:40 -2559.882865 0.0005 FIRE: 7 18:38:40 -2559.882867 0.0005 FIRE: 8 18:38:40 -2559.882868 0.0006 FIRE: 9 18:38:40 -2559.882870 0.0006 FIRE: 10 18:38:40 -2559.882871 0.0005 FIRE: 11 18:38:40 -2559.882871 0.0002 FIRE: 12 18:38:40 -2559.882871 0.0002 FIRE: 13 18:38:40 -2559.882871 0.0002 FIRE: 14 18:38:40 -2559.882871 0.0002 FIRE: 15 18:38:40 -2559.882871 0.0001 FIRE: 16 18:38:40 -2559.882871 0.0001 FIRE: 17 18:38:40 -2559.882871 0.0001 FIRE: 18 18:38:40 -2559.882871 0.0001 FIRE: 19 18:38:40 -2559.882871 0.0001 Optimization terminated successfully. Current function value: 1.021218 Iterations: 262 Function evaluations: 549 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.02121751484 Vacancy Formation Energy (unrelaxed): 1.04266793574 Unrelaxed Cell Volume: 14734.9567384 Relaxed Cell Volume: 14731.1946684 Relaxation Volume: 3.76206997815 Relaxed Cell Vector: [24.513910739674387, -1.9591603203658613e-06, 24.513904799429767, 1.7097791392184846e-05, -2.8786235821294504e-06, 24.513909178212806] Unrelaxed Cell Vector: [24.51600050928, 0.0, 24.51600050928, 0.0, 0.0, 24.51600050928] Relaxed Cell: [[ 2.45139107e+01 0.00000000e+00 0.00000000e+00] [-1.95916032e-06 2.45139048e+01 0.00000000e+00] [ 1.70977914e-05 -2.87862358e-06 2.45139092e+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: [1.0426679357423154, 1.0426679357433386, 1.0426679357419744] Formation Energy By Size: [1.0211256473986623, 1.0211810134198913, 1.0212175148371898] Relaxation Volume By Size: [3.771816220353685, 3.7644087479493464, 3.7620699781546136] [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, -1.34173414e-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 , -0.00726112]), 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: [3.77181622 3.76440875] Fitting Results: (array([3.75663697, 0.97147179]), 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, 4.04825049e-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 1.02121751] Fitting Results: (array([ 1.02126765, -0.01083009]), 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: [3.76440875 3.76206998] Fitting Results: (array([3.75885738, 0.69392071]), 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, 2.86225184e-12]), array([1.00763966e-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 1.02121751] Fitting Results: (array([ 1.02125166, -0.0081687 ]), array([4.41833595e-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: [3.77181622 3.76440875 3.76206998] Fitting Results: (array([3.75761353, 0.90089112]), array([2.67213248e-07]), 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, 2.74233071e-09, -9.51047210e-09]), 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([ 1.02129072, -0.02630894, 0.06297654]), 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: [3.77181622 3.76440875 3.76206998] Fitting Results: (array([ 3.76065135, -0.50983488, 4.89754509]), 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, 1.44876853e-09, -1.83838014e-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([ 1.021284 , -0.01774322, 0.12173405]), 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: [3.77181622 3.76440875 3.76206998] Fitting Results: (array([3.76012889, 0.15630231, 9.46698495]), 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, 1.02385587e-09, -4.90181251e-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 1.02121751] Fitting Results: (array([ 1.02127968, -0.01492953, 0.32458873]), 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: [3.77181622 3.76440875 3.76206998] Fitting Results: (array([ 3.75979229, 0.37511677, 25.24254055]), 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: [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([1.0426679357444113, 1.0426679357401003]) list([1.0426679357425157]) list([1.0426679357366173]) list([1.042667935737632]) list([1.0426679357382846])] Formation Energy Fits By Size: [list([1.0212391023601968, 1.0212676541466659]) list([1.0212516597503833]) list([1.0212907224774554]) list([1.0212840042629199]) list([1.0212796759514944])] Relaxation Volume Fits By Size: [list([3.756636973623481, 3.7588573822827276]) list([3.757613533809608]) list([3.760651354841856]) list([3.760128894303514]) list([3.759792291191884])] [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" 1.0426679357401003 "source-unit" "eV" "source-std-uncert-value" 1.8066564280161737e-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" 4.08600008488 "source-unit" "angstrom" } "host-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "host-c" { "source-value" 4.08600008488 "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" 2.967443903674626 "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" 4.08600008488 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08600008488 "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" 1.0212676541466659 "source-unit" "eV" "source-std-uncert-value" 2.9301000500094997e-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" 4.08600008488 "source-unit" "angstrom" } "host-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "host-c" { "source-value" 4.08600008488 "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" 2.967443903674626 "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" 4.08600008488 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08600008488 "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" 3.7588573822827276 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010343133880916759 } "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" 4.08600008488 "source-unit" "angstrom" } "host-b" { "source-value" 4.08600008488 "source-unit" "angstrom" } "host-c" { "source-value" 4.08600008488 "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" ] } } ]