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_NiAl__MO_101214310689_004 [4.04999986291] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999945 0. 0. ] [ 0. 16.19999945 0. ] [ 0. 0. 16.19999945]] Unrelaxed Cell Vector: [16.19999945164, 0.0, 16.19999945164, 0.0, 0.0, 16.19999945164] Unrelaxed Cell Energy: -860.160005782 Energy of Unrelaxed Cell With Vacancy: -860.160005782 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 06:36:42 -856.073752 0.0656 FIRE: 1 06:36:42 -856.074748 0.0630 FIRE: 2 06:36:42 -856.076573 0.0579 FIRE: 3 06:36:42 -856.078928 0.0505 FIRE: 4 06:36:42 -856.081456 0.0413 FIRE: 5 06:36:42 -856.083819 0.0319 FIRE: 6 06:36:42 -856.085775 0.0241 FIRE: 7 06:36:42 -856.087224 0.0158 FIRE: 8 06:36:42 -856.088271 0.0176 FIRE: 9 06:36:43 -856.088883 0.0164 FIRE: 10 06:36:43 -856.089053 0.0144 FIRE: 11 06:36:43 -856.089098 0.0140 FIRE: 12 06:36:43 -856.089186 0.0133 FIRE: 13 06:36:43 -856.089308 0.0123 FIRE: 14 06:36:43 -856.089455 0.0110 FIRE: 15 06:36:43 -856.089614 0.0095 FIRE: 16 06:36:43 -856.089774 0.0077 FIRE: 17 06:36:43 -856.089923 0.0060 FIRE: 18 06:36:43 -856.090062 0.0045 FIRE: 19 06:36:43 -856.090174 0.0037 FIRE: 20 06:36:43 -856.090241 0.0038 FIRE: 21 06:36:43 -856.090256 0.0036 FIRE: 22 06:36:43 -856.090258 0.0035 FIRE: 23 06:36:43 -856.090261 0.0035 FIRE: 24 06:36:43 -856.090265 0.0034 FIRE: 25 06:36:43 -856.090271 0.0032 FIRE: 26 06:36:43 -856.090278 0.0030 FIRE: 27 06:36:43 -856.090285 0.0028 FIRE: 28 06:36:43 -856.090293 0.0026 FIRE: 29 06:36:43 -856.090301 0.0023 FIRE: 30 06:36:43 -856.090310 0.0019 FIRE: 31 06:36:43 -856.090318 0.0015 FIRE: 32 06:36:43 -856.090326 0.0011 FIRE: 33 06:36:43 -856.090333 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706949 Iterations: 263 Function evaluations: 516 Current VFE: 0.70694885903 Energy of Supercell: -860.160005782 Unrelaxed Cell Volume: 4251.52756827 Current Relaxed Cell Volume: 4244.68081456 Current Relaxation Volume: 6.84675370167 Current Cell: [[1.61912979e+01 0.00000000e+00 0.00000000e+00] [5.63042822e-05 1.61912987e+01 0.00000000e+00] [3.77046013e-05 4.29382537e-05 1.61912989e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 06:36:47 -856.093057 0.0019 FIRE: 1 06:36:47 -856.093058 0.0019 FIRE: 2 06:36:47 -856.093060 0.0017 FIRE: 3 06:36:47 -856.093063 0.0015 FIRE: 4 06:36:47 -856.093067 0.0013 FIRE: 5 06:36:47 -856.093070 0.0010 FIRE: 6 06:36:47 -856.093074 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 344 Function evaluations: 633 Current VFE: 0.706932025215 Energy of Supercell: -860.160005782 Unrelaxed Cell Volume: 4251.52756827 Current Relaxed Cell Volume: 4244.67261242 Current Relaxation Volume: 6.85495584338 Current Cell: [[ 1.61912884e+01 0.00000000e+00 0.00000000e+00] [ 3.25580338e-07 1.61912880e+01 0.00000000e+00] [-1.02375551e-06 1.78421587e-08 1.61912878e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 06:36:54 -856.093074 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 103 Function evaluations: 267 Step Time Energy fmax FIRE: 0 06:36:56 -856.093074 0.0007 FIRE: 1 06:36:56 -856.093074 0.0007 FIRE: 2 06:36:56 -856.093075 0.0007 FIRE: 3 06:36:56 -856.093076 0.0006 FIRE: 4 06:36:56 -856.093077 0.0006 FIRE: 5 06:36:56 -856.093079 0.0005 FIRE: 6 06:36:56 -856.093080 0.0004 FIRE: 7 06:36:56 -856.093082 0.0004 FIRE: 8 06:36:56 -856.093084 0.0003 FIRE: 9 06:36:56 -856.093085 0.0002 FIRE: 10 06:36:56 -856.093086 0.0001 FIRE: 11 06:36:56 -856.093087 0.0001 FIRE: 12 06:36:56 -856.093087 0.0001 FIRE: 13 06:36:56 -856.093087 0.0001 FIRE: 14 06:36:56 -856.093087 0.0001 FIRE: 15 06:36:56 -856.093087 0.0001 FIRE: 16 06:36:56 -856.093087 0.0001 FIRE: 17 06:36:56 -856.093087 0.0001 FIRE: 18 06:36:56 -856.093087 0.0001 FIRE: 19 06:36:56 -856.093087 0.0001 Optimization terminated successfully. Current function value: 0.706919 Iterations: 189 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.706918799835 Vacancy Formation Energy (unrelaxed): 0.726254090173 Unrelaxed Cell Volume: 4251.52756827 Relaxed Cell Volume: 4244.67261242 Relaxation Volume: 6.85495584338 Relaxed Cell Vector: [16.191281708375957, 3.321626288378328e-07, 16.19128067062251, -1.0282809669389823e-06, 1.8373886366410114e-08, 16.191280875616783] Unrelaxed Cell Vector: [16.19999945164, 0.0, 16.19999945164, 0.0, 0.0, 16.19999945164] Relaxed Cell: [[ 1.61912817e+01 0.00000000e+00 0.00000000e+00] [ 3.32162629e-07 1.61912807e+01 0.00000000e+00] [-1.02828097e-06 1.83738864e-08 1.61912809e+01]] Unrelaxed Cell: [[16.19999945 0. 0. ] [ 0. 16.19999945 0. ] [ 0. 0. 16.19999945]] Supercell Size: 5 Unrelaxed Cell: [[20.24999931 0. 0. ] [ 0. 20.24999931 0. ] [ 0. 0. 20.24999931]] Unrelaxed Cell Vector: [20.24999931455, 0.0, 20.24999931455, 0.0, 0.0, 20.24999931455] Unrelaxed Cell Energy: -1680.00001129 Energy of Unrelaxed Cell With Vacancy: -1680.00001129 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 06:37:01 -1675.913757 0.0656 FIRE: 1 06:37:01 -1675.914755 0.0630 FIRE: 2 06:37:01 -1675.916582 0.0579 FIRE: 3 06:37:01 -1675.918943 0.0505 FIRE: 4 06:37:01 -1675.921482 0.0414 FIRE: 5 06:37:01 -1675.923866 0.0320 FIRE: 6 06:37:01 -1675.925856 0.0243 FIRE: 7 06:37:01 -1675.927356 0.0161 FIRE: 8 06:37:01 -1675.928480 0.0178 FIRE: 9 06:37:01 -1675.929199 0.0167 FIRE: 10 06:37:01 -1675.929508 0.0142 FIRE: 11 06:37:01 -1675.929557 0.0138 FIRE: 12 06:37:01 -1675.929650 0.0131 FIRE: 13 06:37:01 -1675.929781 0.0121 FIRE: 14 06:37:01 -1675.929938 0.0108 FIRE: 15 06:37:01 -1675.930111 0.0092 FIRE: 16 06:37:01 -1675.930287 0.0075 FIRE: 17 06:37:01 -1675.930453 0.0055 FIRE: 18 06:37:01 -1675.930613 0.0038 FIRE: 19 06:37:01 -1675.930751 0.0038 FIRE: 20 06:37:01 -1675.930852 0.0041 FIRE: 21 06:37:01 -1675.930908 0.0039 FIRE: 22 06:37:01 -1675.930928 0.0055 FIRE: 23 06:37:01 -1675.930932 0.0054 FIRE: 24 06:37:01 -1675.930940 0.0053 FIRE: 25 06:37:01 -1675.930951 0.0050 FIRE: 26 06:37:01 -1675.930966 0.0047 FIRE: 27 06:37:01 -1675.930982 0.0044 FIRE: 28 06:37:01 -1675.930999 0.0039 FIRE: 29 06:37:01 -1675.931018 0.0035 FIRE: 30 06:37:01 -1675.931037 0.0029 FIRE: 31 06:37:01 -1675.931058 0.0024 FIRE: 32 06:37:01 -1675.931077 0.0020 FIRE: 33 06:37:01 -1675.931095 0.0014 FIRE: 34 06:37:01 -1675.931110 0.0015 FIRE: 35 06:37:01 -1675.931123 0.0019 FIRE: 36 06:37:01 -1675.931135 0.0021 FIRE: 37 06:37:01 -1675.931148 0.0020 FIRE: 38 06:37:01 -1675.931162 0.0016 FIRE: 39 06:37:01 -1675.931177 0.0014 FIRE: 40 06:37:01 -1675.931188 0.0012 FIRE: 41 06:37:01 -1675.931190 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707425 Iterations: 244 Function evaluations: 493 Current VFE: 0.707425463438 Energy of Supercell: -1680.00001129 Unrelaxed Cell Volume: 8303.76478177 Current Relaxed Cell Volume: 8296.91198423 Current Relaxation Volume: 6.85279753696 Current Cell: [[2.02444284e+01 0.00000000e+00 0.00000000e+00] [9.94910632e-05 2.02444277e+01 0.00000000e+00] [4.66448169e-05 2.97904126e-05 2.02444256e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 06:37:11 -1675.932586 0.0011 FIRE: 1 06:37:11 -1675.932587 0.0010 FIRE: 2 06:37:11 -1675.932588 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 269 Function evaluations: 517 Current VFE: 0.707423508127 Energy of Supercell: -1680.00001129 Unrelaxed Cell Volume: 8303.76478177 Current Relaxed Cell Volume: 8296.91023664 Current Relaxation Volume: 6.85454513008 Current Cell: [[ 2.02444266e+01 0.00000000e+00 0.00000000e+00] [-1.70024425e-06 2.02444255e+01 0.00000000e+00] [ 2.40095999e-06 -1.06855137e-06 2.02444254e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 06:37:20 -1675.932588 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 116 Function evaluations: 294 Step Time Energy fmax FIRE: 0 06:37:26 -1675.932588 0.0008 FIRE: 1 06:37:26 -1675.932588 0.0008 FIRE: 2 06:37:27 -1675.932589 0.0007 FIRE: 3 06:37:27 -1675.932590 0.0005 FIRE: 4 06:37:27 -1675.932591 0.0004 FIRE: 5 06:37:27 -1675.932592 0.0002 FIRE: 6 06:37:27 -1675.932592 0.0002 FIRE: 7 06:37:27 -1675.932592 0.0003 FIRE: 8 06:37:27 -1675.932592 0.0003 FIRE: 9 06:37:27 -1675.932592 0.0003 FIRE: 10 06:37:27 -1675.932592 0.0003 FIRE: 11 06:37:27 -1675.932592 0.0003 FIRE: 12 06:37:27 -1675.932592 0.0003 FIRE: 13 06:37:27 -1675.932592 0.0002 FIRE: 14 06:37:27 -1675.932592 0.0002 FIRE: 15 06:37:27 -1675.932592 0.0002 FIRE: 16 06:37:27 -1675.932592 0.0001 FIRE: 17 06:37:27 -1675.932592 0.0001 FIRE: 18 06:37:27 -1675.932592 0.0001 FIRE: 19 06:37:27 -1675.932593 0.0001 Optimization terminated successfully. Current function value: 0.707419 Iterations: 187 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.707418674325 Vacancy Formation Energy (unrelaxed): 0.726254090171 Unrelaxed Cell Volume: 8303.76478177 Relaxed Cell Volume: 8296.91023664 Relaxation Volume: 6.85454513008 Relaxed Cell Vector: [20.24442159739688, -1.6897483565293013e-06, 20.244423816112175, 2.496332669247901e-06, -1.1012552596199573e-06, 20.244422493411477] Unrelaxed Cell Vector: [20.24999931455, 0.0, 20.24999931455, 0.0, 0.0, 20.24999931455] Relaxed Cell: [[ 2.02444216e+01 0.00000000e+00 0.00000000e+00] [-1.68974836e-06 2.02444238e+01 0.00000000e+00] [ 2.49633267e-06 -1.10125526e-06 2.02444225e+01]] Unrelaxed Cell: [[20.24999931 0. 0. ] [ 0. 20.24999931 0. ] [ 0. 0. 20.24999931]] Supercell Size: 6 Unrelaxed Cell: [[24.29999918 0. 0. ] [ 0. 24.29999918 0. ] [ 0. 0. 24.29999918]] Unrelaxed Cell Vector: [24.299999177460002, 0.0, 24.299999177460002, 0.0, 0.0, 24.299999177460002] Unrelaxed Cell Energy: -2903.04001952 Energy of Unrelaxed Cell With Vacancy: -2903.04001952 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 06:37:35 -2898.953765 0.0656 FIRE: 1 06:37:35 -2898.954763 0.0630 FIRE: 2 06:37:35 -2898.956591 0.0579 FIRE: 3 06:37:35 -2898.958952 0.0505 FIRE: 4 06:37:35 -2898.961492 0.0414 FIRE: 5 06:37:35 -2898.963877 0.0320 FIRE: 6 06:37:35 -2898.965870 0.0243 FIRE: 7 06:37:35 -2898.967375 0.0161 FIRE: 8 06:37:35 -2898.968508 0.0178 FIRE: 9 06:37:35 -2898.969244 0.0167 FIRE: 10 06:37:35 -2898.969582 0.0142 FIRE: 11 06:37:35 -2898.969632 0.0138 FIRE: 12 06:37:35 -2898.969728 0.0131 FIRE: 13 06:37:35 -2898.969863 0.0121 FIRE: 14 06:37:35 -2898.970026 0.0108 FIRE: 15 06:37:35 -2898.970206 0.0092 FIRE: 16 06:37:35 -2898.970389 0.0074 FIRE: 17 06:37:35 -2898.970564 0.0055 FIRE: 18 06:37:35 -2898.970735 0.0037 FIRE: 19 06:37:35 -2898.970887 0.0039 FIRE: 20 06:37:35 -2898.971005 0.0041 FIRE: 21 06:37:35 -2898.971083 0.0040 FIRE: 22 06:37:36 -2898.971130 0.0056 FIRE: 23 06:37:36 -2898.971164 0.0065 FIRE: 24 06:37:36 -2898.971206 0.0069 FIRE: 25 06:37:36 -2898.971268 0.0071 FIRE: 26 06:37:36 -2898.971345 0.0062 FIRE: 27 06:37:36 -2898.971417 0.0041 FIRE: 28 06:37:36 -2898.971453 0.0033 FIRE: 29 06:37:36 -2898.971459 0.0031 FIRE: 30 06:37:36 -2898.971470 0.0029 FIRE: 31 06:37:36 -2898.971486 0.0025 FIRE: 32 06:37:36 -2898.971502 0.0021 FIRE: 33 06:37:36 -2898.971517 0.0016 FIRE: 34 06:37:36 -2898.971530 0.0010 FIRE: 35 06:37:36 -2898.971539 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707674 Iterations: 248 Function evaluations: 499 Current VFE: 0.707673655487 Energy of Supercell: -2903.04001952 Unrelaxed Cell Volume: 14348.9055429 Current Relaxed Cell Volume: 14342.0571287 Current Relaxation Volume: 6.84841423801 Current Cell: [[ 2.42961309e+01 0.00000000e+00 0.00000000e+00] [-2.51531686e-07 2.42961312e+01 0.00000000e+00] [ 4.05409294e-05 8.56905885e-05 2.42961357e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 06:37:48 -2898.972346 0.0013 FIRE: 1 06:37:48 -2898.972347 0.0012 FIRE: 2 06:37:48 -2898.972349 0.0011 FIRE: 3 06:37:48 -2898.972351 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 232 Function evaluations: 460 Current VFE: 0.707668211438 Energy of Supercell: -2903.04001952 Unrelaxed Cell Volume: 14348.9055429 Current Relaxed Cell Volume: 14342.0544891 Current Relaxation Volume: 6.85105383659 Current Cell: [[ 2.42961307e+01 0.00000000e+00 0.00000000e+00] [-3.31646249e-07 2.42961312e+01 0.00000000e+00] [-2.82271856e-06 1.24489158e-06 2.42961315e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 06:37:59 -2898.972351 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 118 Function evaluations: 289 Step Time Energy fmax FIRE: 0 06:38:07 -2898.972351 0.0009 FIRE: 1 06:38:07 -2898.972352 0.0008 FIRE: 2 06:38:07 -2898.972353 0.0007 FIRE: 3 06:38:07 -2898.972355 0.0006 FIRE: 4 06:38:07 -2898.972357 0.0005 FIRE: 5 06:38:07 -2898.972359 0.0005 FIRE: 6 06:38:07 -2898.972361 0.0005 FIRE: 7 06:38:07 -2898.972363 0.0004 FIRE: 8 06:38:07 -2898.972365 0.0003 FIRE: 9 06:38:07 -2898.972367 0.0004 FIRE: 10 06:38:07 -2898.972368 0.0004 FIRE: 11 06:38:07 -2898.972368 0.0004 FIRE: 12 06:38:07 -2898.972369 0.0004 FIRE: 13 06:38:07 -2898.972369 0.0004 FIRE: 14 06:38:07 -2898.972369 0.0003 FIRE: 15 06:38:07 -2898.972369 0.0003 FIRE: 16 06:38:07 -2898.972369 0.0003 FIRE: 17 06:38:07 -2898.972369 0.0002 FIRE: 18 06:38:07 -2898.972369 0.0002 FIRE: 19 06:38:07 -2898.972369 0.0002 Optimization terminated successfully. Current function value: 0.707650 Iterations: 178 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.707650431306 Vacancy Formation Energy (unrelaxed): 0.726254090184 Unrelaxed Cell Volume: 14348.9055429 Relaxed Cell Volume: 14342.0544891 Relaxation Volume: 6.85105383659 Relaxed Cell Vector: [24.29612928773881, -3.235648381682867e-07, 24.29612577036533, -2.885873608390239e-06, 1.2622703273286702e-06, 24.296125683004654] Unrelaxed Cell Vector: [24.299999177460002, 0.0, 24.299999177460002, 0.0, 0.0, 24.299999177460002] Relaxed Cell: [[ 2.42961293e+01 0.00000000e+00 0.00000000e+00] [-3.23564838e-07 2.42961258e+01 0.00000000e+00] [-2.88587361e-06 1.26227033e-06 2.42961257e+01]] Unrelaxed Cell: [[24.29999918 0. 0. ] [ 0. 24.29999918 0. ] [ 0. 0. 24.29999918]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7262540901728016, 0.7262540901713237, 0.7262540901838292] Formation Energy By Size: [0.7069187998353073, 0.7074186743245718, 0.7076504313063197] Relaxation Volume By Size: [6.854955843382413, 6.854545130076076, 6.8510538365917455] [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: [0.72625409 0.72625409] Fitting Results: (array([7.26254090e-01, 1.93806032e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.7069188 0.70741867] Fitting Results: (array([ 0.70794313, -0.06555731]), 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: [6.85495584 6.85454513] Fitting Results: (array([6.85411422, 0.05386404]), 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: [0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -3.71046148e-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: [0.70741867 0.70765043] Fitting Results: (array([ 0.70796878, -0.06876306]), 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: [6.85454513 6.85105384] Fitting Results: (array([6.8462581 , 1.03587829]), 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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -7.99007071e-10]), array([5.28755127e-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: [0.7069188 0.70741867 0.70765043] Fitting Results: (array([ 0.70795441, -0.06637253]), array([3.56477036e-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: [6.85495584 6.85454513 6.85105384] Fitting Results: (array([6.85065901, 0.30358824]), array([3.34508926e-06]), 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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -2.06435442e-08, 6.88932616e-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: [0.7069188 0.70741867 0.70765043] Fitting Results: (array([ 0.7079895 , -0.08266659, 0.05656727]), 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: [6.85495584 6.85454513 6.85105384] Fitting Results: (array([ 6.83991078, 5.2949326 , -17.32819417]), 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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -1.12730611e-08, 1.33171101e-07]), 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: [0.7069188 0.70741867 0.70765043] Fitting Results: (array([ 0.70798346, -0.07497262, 0.10934489]), 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: [6.85495584 6.85454513 6.85105384] Fitting Results: (array([ 6.84175932, 2.9380468 , -33.49550654]), 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: [0.72625409 0.72625409 0.72625409] Fitting Results: (array([ 7.26254090e-01, -8.19502066e-09, 3.55084214e-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: [0.7069188 0.70741867 0.70765043] Fitting Results: (array([ 0.70797958, -0.07244529, 0.29155457]), 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: [6.85495584 6.85454513 6.85105384] Fitting Results: (array([ 6.84295027, 2.16385086, -89.31161146]), 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([0.7262540901697728, 0.7262540902010074]) list([0.72625409018351]) list([0.7262540902262432]) list([0.7262540902188939]) list([0.7262540902141583])] Formation Energy Fits By Size: [list([0.7079431328051112, 0.7079687788087204]) list([0.7079544121999893]) list([0.7079894994209079]) list([0.7079834649349607]) list([0.7079795771260292])] Relaxation Volume Fits By Size: [list([6.85411421775467, 6.846258103783601]) list([6.8506590122951385]) list([6.839910779912935]) list([6.841759317801448]) list([6.842950266322094])] [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" 0.7262540902010074 "source-unit" "eV" "source-std-uncert-value" 1.7780132111529103e-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" 4.04999986291 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999986291 "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" 3.3600000225848183 "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" 4.04999986291 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999986291 "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" 0.7079687788087204 "source-unit" "eV" "source-std-uncert-value" 2.7303422264021048e-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" 4.04999986291 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999986291 "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" 3.3600000225848183 "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" 4.04999986291 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999986291 "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" 6.846258103783601 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009788614215159922 } "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" 4.04999986291 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999986291 "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" ] } } ]