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: Al fcc EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 [4.05152635574] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20610542 0. 0. ] [ 0. 16.20610542 0. ] [ 0. 0. 16.20610542]] Unrelaxed Cell Vector: [16.20610542296, 0.0, 16.20610542296, 0.0, 0.0, 16.20610542296] Unrelaxed Cell Energy: -860.717393888 Energy of Unrelaxed Cell With Vacancy: -860.717393888 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:32:23 -856.067455 0.1615 FIRE: 1 05:32:23 -856.071188 0.1479 FIRE: 2 05:32:23 -856.077372 0.1219 FIRE: 3 05:32:23 -856.083945 0.0861 FIRE: 4 05:32:23 -856.088861 0.0438 FIRE: 5 05:32:23 -856.090945 0.0285 FIRE: 6 05:32:23 -856.090571 0.0366 FIRE: 7 05:32:23 -856.090692 0.0355 FIRE: 8 05:32:23 -856.090922 0.0334 FIRE: 9 05:32:23 -856.091235 0.0303 FIRE: 10 05:32:23 -856.091598 0.0262 FIRE: 11 05:32:23 -856.091973 0.0214 FIRE: 12 05:32:23 -856.092322 0.0159 FIRE: 13 05:32:23 -856.092611 0.0105 FIRE: 14 05:32:23 -856.092831 0.0065 FIRE: 15 05:32:23 -856.092939 0.0047 FIRE: 16 05:32:23 -856.092925 0.0112 FIRE: 17 05:32:23 -856.092929 0.0111 FIRE: 18 05:32:23 -856.092938 0.0108 FIRE: 19 05:32:23 -856.092950 0.0105 FIRE: 20 05:32:23 -856.092965 0.0100 FIRE: 21 05:32:23 -856.092982 0.0094 FIRE: 22 05:32:23 -856.093001 0.0088 FIRE: 23 05:32:23 -856.093021 0.0080 FIRE: 24 05:32:23 -856.093043 0.0071 FIRE: 25 05:32:23 -856.093066 0.0060 FIRE: 26 05:32:23 -856.093088 0.0047 FIRE: 27 05:32:23 -856.093107 0.0032 FIRE: 28 05:32:23 -856.093122 0.0024 FIRE: 29 05:32:23 -856.093131 0.0029 FIRE: 30 05:32:23 -856.093137 0.0034 FIRE: 31 05:32:23 -856.093141 0.0037 FIRE: 32 05:32:23 -856.093147 0.0036 FIRE: 33 05:32:23 -856.093157 0.0036 FIRE: 34 05:32:23 -856.093168 0.0031 FIRE: 35 05:32:23 -856.093173 0.0020 FIRE: 36 05:32:23 -856.093173 0.0020 FIRE: 37 05:32:23 -856.093174 0.0019 FIRE: 38 05:32:23 -856.093175 0.0017 FIRE: 39 05:32:23 -856.093176 0.0016 FIRE: 40 05:32:23 -856.093177 0.0014 FIRE: 41 05:32:23 -856.093178 0.0011 FIRE: 42 05:32:23 -856.093179 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.262036 Iterations: 218 Function evaluations: 435 Current VFE: 1.26203626044 Energy of Supercell: -860.717393888 Unrelaxed Cell Volume: 4256.33673346 Current Relaxed Cell Volume: 4256.22641463 Current Relaxation Volume: 0.110318826299 Current Cell: [[ 1.62059662e+01 0.00000000e+00 0.00000000e+00] [-2.21571097e-07 1.62059650e+01 0.00000000e+00] [-3.74383481e-08 4.84442883e-08 1.62059650e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:32:27 -856.093180 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.262036 Iterations: 113 Function evaluations: 281 Step Time Energy fmax FIRE: 0 05:32:30 -856.093180 0.0009 FIRE: 1 05:32:30 -856.093181 0.0008 FIRE: 2 05:32:30 -856.093181 0.0007 FIRE: 3 05:32:30 -856.093182 0.0005 FIRE: 4 05:32:30 -856.093183 0.0004 FIRE: 5 05:32:30 -856.093184 0.0003 FIRE: 6 05:32:30 -856.093184 0.0002 FIRE: 7 05:32:30 -856.093185 0.0002 FIRE: 8 05:32:30 -856.093185 0.0002 FIRE: 9 05:32:30 -856.093185 0.0002 FIRE: 10 05:32:30 -856.093185 0.0002 FIRE: 11 05:32:30 -856.093185 0.0002 FIRE: 12 05:32:30 -856.093185 0.0002 FIRE: 13 05:32:30 -856.093185 0.0001 FIRE: 14 05:32:30 -856.093185 0.0001 FIRE: 15 05:32:30 -856.093185 0.0001 FIRE: 16 05:32:30 -856.093185 0.0000 FIRE: 17 05:32:30 -856.093185 0.0000 FIRE: 18 05:32:30 -856.093185 0.0000 FIRE: 19 05:32:30 -856.093185 0.0001 Optimization terminated successfully. Current function value: 1.262032 Iterations: 183 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.26203156391 Vacancy Formation Energy (unrelaxed): 1.28776107472 Unrelaxed Cell Volume: 4256.33673346 Relaxed Cell Volume: 4256.22641463 Relaxation Volume: 0.110318826299 Relaxed Cell Vector: [16.20596953964718, -2.2586942104829053e-07, 16.205969629240478, -3.8002487636045204e-08, 4.9981148431690206e-08, 16.205969987967144] Unrelaxed Cell Vector: [16.20610542296, 0.0, 16.20610542296, 0.0, 0.0, 16.20610542296] Relaxed Cell: [[ 1.62059695e+01 0.00000000e+00 0.00000000e+00] [-2.25869421e-07 1.62059696e+01 0.00000000e+00] [-3.80024876e-08 4.99811484e-08 1.62059700e+01]] Unrelaxed Cell: [[16.20610542 0. 0. ] [ 0. 16.20610542 0. ] [ 0. 0. 16.20610542]] Supercell Size: 5 Unrelaxed Cell: [[20.25763178 0. 0. ] [ 0. 20.25763178 0. ] [ 0. 0. 20.25763178]] Unrelaxed Cell Vector: [20.257631778700002, 0.0, 20.257631778700002, 0.0, 0.0, 20.257631778700002] Unrelaxed Cell Energy: -1681.08865994 Energy of Unrelaxed Cell With Vacancy: -1681.08865994 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:32:35 -1676.438722 0.1615 FIRE: 1 05:32:35 -1676.442454 0.1479 FIRE: 2 05:32:35 -1676.448638 0.1219 FIRE: 3 05:32:35 -1676.455211 0.0861 FIRE: 4 05:32:35 -1676.460127 0.0438 FIRE: 5 05:32:35 -1676.462212 0.0285 FIRE: 6 05:32:35 -1676.461840 0.0366 FIRE: 7 05:32:35 -1676.461961 0.0355 FIRE: 8 05:32:35 -1676.462191 0.0334 FIRE: 9 05:32:35 -1676.462505 0.0302 FIRE: 10 05:32:35 -1676.462869 0.0262 FIRE: 11 05:32:35 -1676.463246 0.0214 FIRE: 12 05:32:35 -1676.463597 0.0159 FIRE: 13 05:32:35 -1676.463887 0.0105 FIRE: 14 05:32:35 -1676.464109 0.0066 FIRE: 15 05:32:35 -1676.464219 0.0047 FIRE: 16 05:32:35 -1676.464206 0.0112 FIRE: 17 05:32:35 -1676.464211 0.0111 FIRE: 18 05:32:35 -1676.464219 0.0108 FIRE: 19 05:32:35 -1676.464231 0.0105 FIRE: 20 05:32:35 -1676.464246 0.0100 FIRE: 21 05:32:35 -1676.464264 0.0094 FIRE: 22 05:32:35 -1676.464284 0.0088 FIRE: 23 05:32:35 -1676.464304 0.0080 FIRE: 24 05:32:35 -1676.464327 0.0071 FIRE: 25 05:32:35 -1676.464351 0.0060 FIRE: 26 05:32:35 -1676.464375 0.0047 FIRE: 27 05:32:35 -1676.464397 0.0032 FIRE: 28 05:32:35 -1676.464415 0.0024 FIRE: 29 05:32:35 -1676.464429 0.0029 FIRE: 30 05:32:35 -1676.464439 0.0034 FIRE: 31 05:32:35 -1676.464450 0.0037 FIRE: 32 05:32:35 -1676.464463 0.0036 FIRE: 33 05:32:35 -1676.464478 0.0035 FIRE: 34 05:32:35 -1676.464494 0.0029 FIRE: 35 05:32:35 -1676.464503 0.0017 FIRE: 36 05:32:35 -1676.464498 0.0015 FIRE: 37 05:32:35 -1676.464498 0.0015 FIRE: 38 05:32:35 -1676.464499 0.0014 FIRE: 39 05:32:35 -1676.464501 0.0013 FIRE: 40 05:32:35 -1676.464503 0.0011 FIRE: 41 05:32:35 -1676.464504 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261978 Iterations: 195 Function evaluations: 404 Current VFE: 1.26197776808 Energy of Supercell: -1681.08865994 Unrelaxed Cell Volume: 8313.15768253 Current Relaxed Cell Volume: 8313.04586331 Current Relaxation Volume: 0.111819222273 Current Cell: [[ 2.02575403e+01 0.00000000e+00 0.00000000e+00] [-1.21338236e-08 2.02575419e+01 0.00000000e+00] [-6.36513242e-07 1.01522931e-06 2.02575406e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:32:43 -1676.464505 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261978 Iterations: 97 Function evaluations: 269 Step Time Energy fmax FIRE: 0 05:32:47 -1676.464505 0.0010 FIRE: 1 05:32:47 -1676.464506 0.0009 FIRE: 2 05:32:47 -1676.464507 0.0008 FIRE: 3 05:32:47 -1676.464508 0.0006 FIRE: 4 05:32:47 -1676.464510 0.0005 FIRE: 5 05:32:47 -1676.464511 0.0004 FIRE: 6 05:32:47 -1676.464512 0.0004 FIRE: 7 05:32:47 -1676.464513 0.0002 FIRE: 8 05:32:47 -1676.464514 0.0002 FIRE: 9 05:32:47 -1676.464514 0.0002 FIRE: 10 05:32:47 -1676.464514 0.0002 FIRE: 11 05:32:47 -1676.464514 0.0002 FIRE: 12 05:32:47 -1676.464514 0.0002 FIRE: 13 05:32:47 -1676.464514 0.0002 FIRE: 14 05:32:48 -1676.464514 0.0001 FIRE: 15 05:32:48 -1676.464514 0.0001 FIRE: 16 05:32:48 -1676.464514 0.0001 FIRE: 17 05:32:48 -1676.464514 0.0001 FIRE: 18 05:32:48 -1676.464514 0.0001 FIRE: 19 05:32:48 -1676.464514 0.0001 Optimization terminated successfully. Current function value: 1.261968 Iterations: 181 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.26196845621 Vacancy Formation Energy (unrelaxed): 1.28776107471 Unrelaxed Cell Volume: 8313.15768253 Relaxed Cell Volume: 8313.04586331 Relaxation Volume: 0.111819222273 Relaxed Cell Vector: [20.257543972555464, -1.2451450971948798e-08, 20.257543110906195, -6.4519721103713e-07, 1.010933568348098e-06, 20.257543721330023] Unrelaxed Cell Vector: [20.257631778700002, 0.0, 20.257631778700002, 0.0, 0.0, 20.257631778700002] Relaxed Cell: [[ 2.02575440e+01 0.00000000e+00 0.00000000e+00] [-1.24514510e-08 2.02575431e+01 0.00000000e+00] [-6.45197211e-07 1.01093357e-06 2.02575437e+01]] Unrelaxed Cell: [[20.25763178 0. 0. ] [ 0. 20.25763178 0. ] [ 0. 0. 20.25763178]] Supercell Size: 6 Unrelaxed Cell: [[24.30915813 0. 0. ] [ 0. 24.30915813 0. ] [ 0. 0. 24.30915813]] Unrelaxed Cell Vector: [24.30915813444, 0.0, 24.30915813444, 0.0, 0.0, 24.30915813444] Unrelaxed Cell Energy: -2904.92120437 Energy of Unrelaxed Cell With Vacancy: -2904.92120437 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 05:32:54 -2900.271266 0.1615 FIRE: 1 05:32:54 -2900.274998 0.1479 FIRE: 2 05:32:54 -2900.281183 0.1219 FIRE: 3 05:32:54 -2900.287755 0.0861 FIRE: 4 05:32:54 -2900.292672 0.0438 FIRE: 5 05:32:54 -2900.294756 0.0285 FIRE: 6 05:32:54 -2900.294384 0.0366 FIRE: 7 05:32:54 -2900.294506 0.0355 FIRE: 8 05:32:54 -2900.294735 0.0334 FIRE: 9 05:32:54 -2900.295049 0.0302 FIRE: 10 05:32:54 -2900.295413 0.0262 FIRE: 11 05:32:54 -2900.295790 0.0214 FIRE: 12 05:32:54 -2900.296141 0.0159 FIRE: 13 05:32:54 -2900.296432 0.0105 FIRE: 14 05:32:54 -2900.296654 0.0066 FIRE: 15 05:32:54 -2900.296764 0.0047 FIRE: 16 05:32:54 -2900.296752 0.0112 FIRE: 17 05:32:54 -2900.296756 0.0111 FIRE: 18 05:32:54 -2900.296765 0.0108 FIRE: 19 05:32:54 -2900.296777 0.0105 FIRE: 20 05:32:54 -2900.296792 0.0100 FIRE: 21 05:32:54 -2900.296810 0.0094 FIRE: 22 05:32:54 -2900.296829 0.0088 FIRE: 23 05:32:54 -2900.296850 0.0080 FIRE: 24 05:32:54 -2900.296873 0.0071 FIRE: 25 05:32:54 -2900.296897 0.0060 FIRE: 26 05:32:54 -2900.296921 0.0047 FIRE: 27 05:32:54 -2900.296942 0.0032 FIRE: 28 05:32:54 -2900.296961 0.0024 FIRE: 29 05:32:54 -2900.296974 0.0029 FIRE: 30 05:32:54 -2900.296985 0.0034 FIRE: 31 05:32:54 -2900.296996 0.0037 FIRE: 32 05:32:54 -2900.297009 0.0036 FIRE: 33 05:32:54 -2900.297025 0.0035 FIRE: 34 05:32:54 -2900.297042 0.0030 FIRE: 35 05:32:54 -2900.297053 0.0018 FIRE: 36 05:32:54 -2900.297051 0.0015 FIRE: 37 05:32:54 -2900.297052 0.0015 FIRE: 38 05:32:54 -2900.297053 0.0014 FIRE: 39 05:32:54 -2900.297054 0.0013 FIRE: 40 05:32:54 -2900.297056 0.0011 FIRE: 41 05:32:54 -2900.297058 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261969 Iterations: 157 Function evaluations: 357 Current VFE: 1.2619688032 Energy of Supercell: -2904.92120437 Unrelaxed Cell Volume: 14365.1364754 Current Relaxed Cell Volume: 14365.0239707 Current Relaxation Volume: 0.112504706716 Current Cell: [[2.43090937e+01 0.00000000e+00 0.00000000e+00] [2.41926547e-06 2.43090941e+01 0.00000000e+00] [8.53777545e-07 1.67272155e-06 2.43090962e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 05:33:03 -2900.297058 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.261969 Iterations: 114 Function evaluations: 297 Step Time Energy fmax FIRE: 0 05:33:10 -2900.297058 0.0010 FIRE: 1 05:33:10 -2900.297059 0.0009 FIRE: 2 05:33:10 -2900.297060 0.0008 FIRE: 3 05:33:10 -2900.297062 0.0006 FIRE: 4 05:33:10 -2900.297064 0.0004 FIRE: 5 05:33:10 -2900.297066 0.0004 FIRE: 6 05:33:10 -2900.297067 0.0003 FIRE: 7 05:33:10 -2900.297068 0.0002 FIRE: 8 05:33:10 -2900.297069 0.0002 FIRE: 9 05:33:10 -2900.297069 0.0002 FIRE: 10 05:33:10 -2900.297069 0.0002 FIRE: 11 05:33:10 -2900.297069 0.0002 FIRE: 12 05:33:10 -2900.297069 0.0002 FIRE: 13 05:33:10 -2900.297069 0.0002 FIRE: 14 05:33:10 -2900.297069 0.0002 FIRE: 15 05:33:10 -2900.297069 0.0002 FIRE: 16 05:33:10 -2900.297069 0.0002 FIRE: 17 05:33:10 -2900.297069 0.0001 FIRE: 18 05:33:10 -2900.297069 0.0001 FIRE: 19 05:33:10 -2900.297069 0.0001 Optimization terminated successfully. Current function value: 1.261958 Iterations: 170 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.26195770586 Vacancy Formation Energy (unrelaxed): 1.28776107472 Unrelaxed Cell Volume: 14365.1364754 Relaxed Cell Volume: 14365.0239707 Relaxation Volume: 0.112504706716 Relaxed Cell Vector: [24.30909626753411, 2.465243820362223e-06, 24.30909591605908, 8.408087540831374e-07, 1.7123227291496858e-06, 24.309098909341106] Unrelaxed Cell Vector: [24.30915813444, 0.0, 24.30915813444, 0.0, 0.0, 24.30915813444] Relaxed Cell: [[2.43090963e+01 0.00000000e+00 0.00000000e+00] [2.46524382e-06 2.43090959e+01 0.00000000e+00] [8.40808754e-07 1.71232273e-06 2.43090989e+01]] Unrelaxed Cell: [[24.30915813 0. 0. ] [ 0. 24.30915813 0. ] [ 0. 0. 24.30915813]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2877610747208337, 1.2877610747141262, 1.2877610747159451] Formation Energy By Size: [1.2620315639148885, 1.2619684562146176, 1.2619577058635514] Relaxation Volume By Size: [0.1103188262986805, 0.11181922227297036, 0.1125047067162086] [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: [1.28776107 1.28776107] Fitting Results: (array([1.28776107e+00, 8.79663600e-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: [1.26203156 1.26196846] Fitting Results: (array([1.26190224, 0.00827642]), 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: [0.11031883 0.11181922] Fitting Results: (array([ 0.11339341, -0.19677324]), 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: [1.28776107 1.28776107] Fitting Results: (array([ 1.28776107e+00, -5.39735674e-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: [1.26196846 1.26195771] Fitting Results: (array([1.26194294, 0.00318966]), 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: [0.11181922 0.11250471] Fitting Results: (array([ 0.11344631, -0.20338549]), 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: [1.28776107 1.28776107 1.28776107] Fitting Results: (array([1.28776107e+00, 5.18739618e-10]), array([6.98833552e-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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([1.26192014, 0.00698287]), array([8.97539961e-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: [0.11031883 0.11181922 0.11250471] Fitting Results: (array([ 0.11341667, -0.19845472]), array([1.51659939e-10]), 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: [1.28776107 1.28776107 1.28776107] Fitting Results: (array([ 1.28776107e+00, -6.69566593e-09, 2.50458816e-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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([ 1.26197582, -0.0188719 , 0.08975866]), 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: [0.11031883 0.11181922 0.11250471] Fitting Results: (array([ 0.11348905, -0.23206322, 0.1166769 ]), 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: [1.28776107 1.28776107 1.28776107] Fitting Results: (array([ 1.28776107e+00, -3.28906265e-09, 4.84138442e-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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([ 1.26196624, -0.00666342, 0.17350404]), 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: [0.11031883 0.11181922 0.11250471] Fitting Results: (array([ 0.1134766 , -0.21619347, 0.22553717]), 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: [1.28776107 1.28776107 1.28776107] Fitting Results: (array([ 1.28776107e+00, -2.17005283e-09, 1.29089507e-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: [1.26203156 1.26196846 1.26195771] Fitting Results: (array([ 1.26196007, -0.00265314, 0.46262699]), 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: [0.11031883 0.11181922 0.11250471] Fitting Results: (array([ 0.11346858, -0.21098054, 0.60136688]), 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([1.287761074707088, 1.287761074718444]) list([1.2877610747120825]) list([1.2877610747276187]) list([1.287761074724947]) list([1.2877610747232244])] Formation Energy Fits By Size: [list([1.2619022448569557, 1.2619429388978014]) list([1.2619201425443647]) list([1.2619758175268285]) list([1.2619662422486935]) list([1.2619600732307878])] Relaxation Volume Fits By Size: [list([0.11339340821320884, 0.11344630622615123]) list([0.11341667334197225]) list([0.11348904501806495]) list([0.1134765981541942]) list([0.11346857907370586])] [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" 1.287761074718444 "source-unit" "eV" "source-std-uncert-value" 1.1097337392133494e-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" 4.05152635574 "source-unit" "angstrom" } "host-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "host-c" { "source-value" 4.05152635574 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3621773198741627 "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" 4.05152635574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05152635574 "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" [ "Al" ] } } { "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" 1.2619429388978014 "source-unit" "eV" "source-std-uncert-value" 3.4700938660184366e-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" 4.05152635574 "source-unit" "angstrom" } "host-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "host-c" { "source-value" 4.05152635574 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3621773198741627 "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" 4.05152635574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05152635574 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.11344630622615123 "source-unit" "angstrom^3" "source-std-uncert-value" 0.00418064359588434 } "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" 4.05152635574 "source-unit" "angstrom" } "host-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "host-c" { "source-value" 4.05152635574 "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" [ "Al" ] } } ]