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_Zope_Mishin_Al__MO_664470114311_004 [4.04999995232] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.19999981 0. 0. ] [ 0. 16.19999981 0. ] [ 0. 0. 16.19999981]] Unrelaxed Cell Vector: [16.19999980928, 0.0, 16.19999980928, 0.0, 0.0, 16.19999980928] Unrelaxed Cell Energy: -860.160005863 Energy of Unrelaxed Cell With Vacancy: -860.160005863 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:59:23 -856.073752 0.0656 FIRE: 1 14:59:23 -856.074748 0.0630 FIRE: 2 14:59:23 -856.076573 0.0579 FIRE: 3 14:59:23 -856.078928 0.0505 FIRE: 4 14:59:23 -856.081456 0.0413 FIRE: 5 14:59:23 -856.083819 0.0319 FIRE: 6 14:59:23 -856.085775 0.0241 FIRE: 7 14:59:23 -856.087224 0.0158 FIRE: 8 14:59:23 -856.088271 0.0176 FIRE: 9 14:59:23 -856.088883 0.0164 FIRE: 10 14:59:23 -856.089053 0.0144 FIRE: 11 14:59:23 -856.089098 0.0140 FIRE: 12 14:59:23 -856.089186 0.0133 FIRE: 13 14:59:23 -856.089308 0.0123 FIRE: 14 14:59:23 -856.089455 0.0110 FIRE: 15 14:59:23 -856.089614 0.0095 FIRE: 16 14:59:23 -856.089774 0.0077 FIRE: 17 14:59:23 -856.089923 0.0060 FIRE: 18 14:59:23 -856.090062 0.0045 FIRE: 19 14:59:23 -856.090174 0.0037 FIRE: 20 14:59:23 -856.090241 0.0038 FIRE: 21 14:59:23 -856.090256 0.0036 FIRE: 22 14:59:23 -856.090257 0.0035 FIRE: 23 14:59:23 -856.090261 0.0035 FIRE: 24 14:59:23 -856.090265 0.0034 FIRE: 25 14:59:23 -856.090271 0.0032 FIRE: 26 14:59:23 -856.090278 0.0030 FIRE: 27 14:59:23 -856.090285 0.0028 FIRE: 28 14:59:23 -856.090293 0.0026 FIRE: 29 14:59:23 -856.090301 0.0023 FIRE: 30 14:59:23 -856.090310 0.0019 FIRE: 31 14:59:23 -856.090318 0.0015 FIRE: 32 14:59:23 -856.090326 0.0011 FIRE: 33 14:59:23 -856.090332 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706949 Iterations: 300 Function evaluations: 565 Current VFE: 0.70694897551 Energy of Supercell: -860.160005863 Unrelaxed Cell Volume: 4251.52784984 Current Relaxed Cell Volume: 4244.6805428 Current Relaxation Volume: 6.84730704093 Current Cell: [[1.61912980e+01 0.00000000e+00 0.00000000e+00] [3.77760768e-05 1.61912977e+01 0.00000000e+00] [7.11773159e-05 5.90340820e-05 1.61912987e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:59:33 -856.093057 0.0020 FIRE: 1 14:59:33 -856.093058 0.0019 FIRE: 2 14:59:33 -856.093060 0.0017 FIRE: 3 14:59:33 -856.093063 0.0015 FIRE: 4 14:59:33 -856.093067 0.0013 FIRE: 5 14:59:33 -856.093070 0.0010 FIRE: 6 14:59:33 -856.093074 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 183 Function evaluations: 383 Current VFE: 0.706932139019 Energy of Supercell: -860.160005863 Unrelaxed Cell Volume: 4251.52784984 Current Relaxed Cell Volume: 4244.67262819 Current Relaxation Volume: 6.8552216573 Current Cell: [[1.61912880e+01 0.00000000e+00 0.00000000e+00] [5.90086030e-05 1.61912870e+01 0.00000000e+00] [1.05283442e-05 1.31610902e-05 1.61912893e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:59:39 -856.093074 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.706932 Iterations: 179 Function evaluations: 391 Step Time Energy fmax FIRE: 0 14:59:44 -856.093074 0.0007 FIRE: 1 14:59:44 -856.093074 0.0007 FIRE: 2 14:59:44 -856.093075 0.0007 FIRE: 3 14:59:44 -856.093076 0.0006 FIRE: 4 14:59:44 -856.093077 0.0006 FIRE: 5 14:59:44 -856.093079 0.0005 FIRE: 6 14:59:44 -856.093080 0.0004 FIRE: 7 14:59:44 -856.093082 0.0004 FIRE: 8 14:59:44 -856.093084 0.0003 FIRE: 9 14:59:44 -856.093085 0.0002 FIRE: 10 14:59:44 -856.093086 0.0001 FIRE: 11 14:59:44 -856.093087 0.0001 FIRE: 12 14:59:44 -856.093087 0.0001 FIRE: 13 14:59:44 -856.093087 0.0001 FIRE: 14 14:59:44 -856.093087 0.0001 FIRE: 15 14:59:44 -856.093087 0.0001 FIRE: 16 14:59:44 -856.093087 0.0001 FIRE: 17 14:59:44 -856.093087 0.0001 FIRE: 18 14:59:44 -856.093087 0.0001 FIRE: 19 14:59:44 -856.093087 0.0001 Optimization terminated successfully. Current function value: 0.706919 Iterations: 253 Function evaluations: 534 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.706918904456 Vacancy Formation Energy (unrelaxed): 0.726254289222 Unrelaxed Cell Volume: 4251.52784984 Relaxed Cell Volume: 4244.67262819 Relaxation Volume: 6.8552216573 Relaxed Cell Vector: [16.191280884484534, 7.081311794691801e-06, 16.19127991612702, 1.5783321791641552e-05, 2.1673968386310465e-05, 16.191281937278955] Unrelaxed Cell Vector: [16.19999980928, 0.0, 16.19999980928, 0.0, 0.0, 16.19999980928] Relaxed Cell: [[1.61912809e+01 0.00000000e+00 0.00000000e+00] [7.08131179e-06 1.61912799e+01 0.00000000e+00] [1.57833218e-05 2.16739684e-05 1.61912819e+01]] Unrelaxed Cell: [[16.19999981 0. 0. ] [ 0. 16.19999981 0. ] [ 0. 0. 16.19999981]] Supercell Size: 5 Unrelaxed Cell: [[20.24999976 0. 0. ] [ 0. 20.24999976 0. ] [ 0. 0. 20.24999976]] Unrelaxed Cell Vector: [20.2499997616, 0.0, 20.2499997616, 0.0, 0.0, 20.2499997616] Unrelaxed Cell Energy: -1680.00001145 Energy of Unrelaxed Cell With Vacancy: -1680.00001145 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:59:54 -1675.913757 0.0656 FIRE: 1 14:59:54 -1675.914755 0.0630 FIRE: 2 14:59:54 -1675.916582 0.0579 FIRE: 3 14:59:54 -1675.918943 0.0505 FIRE: 4 14:59:54 -1675.921482 0.0414 FIRE: 5 14:59:54 -1675.923866 0.0320 FIRE: 6 14:59:54 -1675.925856 0.0243 FIRE: 7 14:59:54 -1675.927356 0.0161 FIRE: 8 14:59:54 -1675.928480 0.0178 FIRE: 9 14:59:54 -1675.929199 0.0167 FIRE: 10 14:59:54 -1675.929508 0.0142 FIRE: 11 14:59:54 -1675.929557 0.0138 FIRE: 12 14:59:54 -1675.929650 0.0131 FIRE: 13 14:59:54 -1675.929781 0.0121 FIRE: 14 14:59:54 -1675.929938 0.0108 FIRE: 15 14:59:54 -1675.930111 0.0092 FIRE: 16 14:59:54 -1675.930287 0.0075 FIRE: 17 14:59:54 -1675.930453 0.0055 FIRE: 18 14:59:54 -1675.930613 0.0038 FIRE: 19 14:59:54 -1675.930751 0.0038 FIRE: 20 14:59:54 -1675.930852 0.0041 FIRE: 21 14:59:54 -1675.930908 0.0039 FIRE: 22 14:59:54 -1675.930928 0.0055 FIRE: 23 14:59:54 -1675.930932 0.0054 FIRE: 24 14:59:54 -1675.930940 0.0053 FIRE: 25 14:59:54 -1675.930951 0.0050 FIRE: 26 14:59:54 -1675.930966 0.0047 FIRE: 27 14:59:54 -1675.930982 0.0044 FIRE: 28 14:59:54 -1675.930999 0.0039 FIRE: 29 14:59:55 -1675.931018 0.0035 FIRE: 30 14:59:55 -1675.931037 0.0029 FIRE: 31 14:59:55 -1675.931058 0.0024 FIRE: 32 14:59:55 -1675.931077 0.0020 FIRE: 33 14:59:55 -1675.931095 0.0014 FIRE: 34 14:59:55 -1675.931110 0.0015 FIRE: 35 14:59:55 -1675.931123 0.0019 FIRE: 36 14:59:55 -1675.931135 0.0021 FIRE: 37 14:59:55 -1675.931148 0.0020 FIRE: 38 14:59:55 -1675.931162 0.0016 FIRE: 39 14:59:55 -1675.931177 0.0014 FIRE: 40 14:59:55 -1675.931188 0.0012 FIRE: 41 14:59:55 -1675.931190 0.0007 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707426 Iterations: 232 Function evaluations: 475 Current VFE: 0.70742562851 Energy of Supercell: -1680.00001145 Unrelaxed Cell Volume: 8303.76533172 Current Relaxed Cell Volume: 8296.91206199 Current Relaxation Volume: 6.85326973484 Current Cell: [[2.02444261e+01 0.00000000e+00 0.00000000e+00] [9.47197998e-05 2.02444286e+01 0.00000000e+00] [5.43131837e-05 3.02407520e-05 2.02444273e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:00:09 -1675.932586 0.0011 FIRE: 1 15:00:09 -1675.932587 0.0010 FIRE: 2 15:00:09 -1675.932588 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 229 Function evaluations: 466 Current VFE: 0.707423674648 Energy of Supercell: -1680.00001145 Unrelaxed Cell Volume: 8303.76533172 Current Relaxed Cell Volume: 8296.91119558 Current Relaxation Volume: 6.85413613936 Current Cell: [[ 2.02444275e+01 0.00000000e+00 0.00000000e+00] [ 1.31706150e-06 2.02444251e+01 0.00000000e+00] [-5.27997452e-06 2.90331474e-05 2.02444273e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:00:22 -1675.932588 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707424 Iterations: 176 Function evaluations: 385 Step Time Energy fmax FIRE: 0 15:00:33 -1675.932588 0.0008 FIRE: 1 15:00:33 -1675.932588 0.0008 FIRE: 2 15:00:33 -1675.932589 0.0007 FIRE: 3 15:00:33 -1675.932590 0.0005 FIRE: 4 15:00:33 -1675.932591 0.0004 FIRE: 5 15:00:33 -1675.932592 0.0002 FIRE: 6 15:00:33 -1675.932592 0.0002 FIRE: 7 15:00:33 -1675.932592 0.0003 FIRE: 8 15:00:33 -1675.932592 0.0003 FIRE: 9 15:00:33 -1675.932592 0.0003 FIRE: 10 15:00:33 -1675.932592 0.0003 FIRE: 11 15:00:33 -1675.932592 0.0003 FIRE: 12 15:00:33 -1675.932592 0.0003 FIRE: 13 15:00:33 -1675.932592 0.0002 FIRE: 14 15:00:33 -1675.932592 0.0002 FIRE: 15 15:00:33 -1675.932592 0.0002 FIRE: 16 15:00:33 -1675.932592 0.0001 FIRE: 17 15:00:33 -1675.932592 0.0001 FIRE: 18 15:00:33 -1675.932592 0.0001 FIRE: 19 15:00:33 -1675.932593 0.0001 Optimization terminated successfully. Current function value: 0.707419 Iterations: 232 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.707418840579 Vacancy Formation Energy (unrelaxed): 0.726254289223 Unrelaxed Cell Volume: 8303.76533172 Relaxed Cell Volume: 8296.91119558 Relaxation Volume: 6.85413613936 Relaxed Cell Vector: [20.244422383625395, 2.1967683618066233e-06, 20.24442395731053, -6.583446045774253e-06, -2.648974773606275e-06, 20.244422318230065] Unrelaxed Cell Vector: [20.2499997616, 0.0, 20.2499997616, 0.0, 0.0, 20.2499997616] Relaxed Cell: [[ 2.02444224e+01 0.00000000e+00 0.00000000e+00] [ 2.19676836e-06 2.02444240e+01 0.00000000e+00] [-6.58344605e-06 -2.64897477e-06 2.02444223e+01]] Unrelaxed Cell: [[20.24999976 0. 0. ] [ 0. 20.24999976 0. ] [ 0. 0. 20.24999976]] Supercell Size: 6 Unrelaxed Cell: [[24.29999971 0. 0. ] [ 0. 24.29999971 0. ] [ 0. 0. 24.29999971]] Unrelaxed Cell Vector: [24.299999713920002, 0.0, 24.299999713920002, 0.0, 0.0, 24.299999713920002] Unrelaxed Cell Energy: -2903.04001979 Energy of Unrelaxed Cell With Vacancy: -2903.04001979 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 15:00:50 -2898.953765 0.0656 FIRE: 1 15:00:50 -2898.954763 0.0630 FIRE: 2 15:00:50 -2898.956591 0.0579 FIRE: 3 15:00:50 -2898.958952 0.0505 FIRE: 4 15:00:50 -2898.961492 0.0414 FIRE: 5 15:00:50 -2898.963877 0.0320 FIRE: 6 15:00:50 -2898.965870 0.0243 FIRE: 7 15:00:50 -2898.967375 0.0161 FIRE: 8 15:00:50 -2898.968509 0.0178 FIRE: 9 15:00:50 -2898.969244 0.0167 FIRE: 10 15:00:50 -2898.969582 0.0142 FIRE: 11 15:00:50 -2898.969632 0.0138 FIRE: 12 15:00:50 -2898.969728 0.0131 FIRE: 13 15:00:50 -2898.969863 0.0121 FIRE: 14 15:00:51 -2898.970026 0.0108 FIRE: 15 15:00:51 -2898.970206 0.0092 FIRE: 16 15:00:51 -2898.970389 0.0074 FIRE: 17 15:00:51 -2898.970564 0.0055 FIRE: 18 15:00:51 -2898.970735 0.0037 FIRE: 19 15:00:51 -2898.970887 0.0039 FIRE: 20 15:00:51 -2898.971005 0.0041 FIRE: 21 15:00:51 -2898.971084 0.0040 FIRE: 22 15:00:51 -2898.971130 0.0056 FIRE: 23 15:00:51 -2898.971164 0.0065 FIRE: 24 15:00:51 -2898.971206 0.0069 FIRE: 25 15:00:51 -2898.971268 0.0071 FIRE: 26 15:00:51 -2898.971345 0.0062 FIRE: 27 15:00:51 -2898.971417 0.0041 FIRE: 28 15:00:51 -2898.971453 0.0033 FIRE: 29 15:00:51 -2898.971459 0.0031 FIRE: 30 15:00:51 -2898.971471 0.0029 FIRE: 31 15:00:51 -2898.971486 0.0025 FIRE: 32 15:00:51 -2898.971502 0.0021 FIRE: 33 15:00:51 -2898.971518 0.0016 FIRE: 34 15:00:51 -2898.971530 0.0010 FIRE: 35 15:00:51 -2898.971539 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707674 Iterations: 174 Function evaluations: 387 Current VFE: 0.707673855431 Energy of Supercell: -2903.04001979 Unrelaxed Cell Volume: 14348.9064932 Current Relaxed Cell Volume: 14342.0594578 Current Relaxation Volume: 6.84703543387 Current Cell: [[ 2.42961354e+01 0.00000000e+00 0.00000000e+00] [ 1.16420148e-04 2.42961329e+01 0.00000000e+00] [ 4.90805956e-05 -3.95542612e-05 2.42961335e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 15:01:07 -2898.972346 0.0013 FIRE: 1 15:01:07 -2898.972347 0.0012 FIRE: 2 15:01:07 -2898.972349 0.0011 FIRE: 3 15:01:07 -2898.972351 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 254 Function evaluations: 500 Current VFE: 0.707668391542 Energy of Supercell: -2903.04001979 Unrelaxed Cell Volume: 14348.9064932 Current Relaxed Cell Volume: 14342.055285 Current Relaxation Volume: 6.85120822655 Current Cell: [[ 2.42961300e+01 0.00000000e+00 0.00000000e+00] [ 9.87509581e-07 2.42961321e+01 0.00000000e+00] [-3.06182923e-06 -3.00360959e-06 2.42961326e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 15:01:26 -2898.972351 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.707668 Iterations: 108 Function evaluations: 264 Step Time Energy fmax FIRE: 0 15:01:36 -2898.972351 0.0009 FIRE: 1 15:01:36 -2898.972352 0.0008 FIRE: 2 15:01:36 -2898.972353 0.0007 FIRE: 3 15:01:36 -2898.972355 0.0006 FIRE: 4 15:01:36 -2898.972357 0.0005 FIRE: 5 15:01:36 -2898.972359 0.0005 FIRE: 6 15:01:36 -2898.972362 0.0005 FIRE: 7 15:01:36 -2898.972364 0.0004 FIRE: 8 15:01:36 -2898.972365 0.0003 FIRE: 9 15:01:36 -2898.972367 0.0004 FIRE: 10 15:01:36 -2898.972368 0.0004 FIRE: 11 15:01:36 -2898.972369 0.0004 FIRE: 12 15:01:36 -2898.972369 0.0004 FIRE: 13 15:01:36 -2898.972369 0.0004 FIRE: 14 15:01:36 -2898.972369 0.0003 FIRE: 15 15:01:36 -2898.972369 0.0003 FIRE: 16 15:01:36 -2898.972369 0.0003 FIRE: 17 15:01:36 -2898.972369 0.0002 FIRE: 18 15:01:36 -2898.972369 0.0002 FIRE: 19 15:01:36 -2898.972369 0.0002 Optimization terminated successfully. Current function value: 0.707651 Iterations: 193 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.707650616293 Vacancy Formation Energy (unrelaxed): 0.726254289218 Unrelaxed Cell Volume: 14348.9064932 Relaxed Cell Volume: 14342.055285 Relaxation Volume: 6.85120822655 Relaxed Cell Vector: [24.296128701199844, 1.0147239158892972e-06, 24.296127777004422, -3.0590829778759003e-06, -3.1270987894474437e-06, 24.29612655262636] Unrelaxed Cell Vector: [24.299999713920002, 0.0, 24.299999713920002, 0.0, 0.0, 24.299999713920002] Relaxed Cell: [[ 2.42961287e+01 0.00000000e+00 0.00000000e+00] [ 1.01472392e-06 2.42961278e+01 0.00000000e+00] [-3.05908298e-06 -3.12709879e-06 2.42961266e+01]] Unrelaxed Cell: [[24.29999971 0. 0. ] [ 0. 24.29999971 0. ] [ 0. 0. 24.29999971]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7262542892217425, 0.726254289222652, 0.7262542892176498] Formation Energy By Size: [0.7069189044557334, 0.7074188405792938, 0.7076506162925398] Relaxation Volume By Size: [6.855221657297989, 6.854136139363618, 6.851208226549716] [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: [0.72625429 0.72625429] Fitting Results: (array([ 7.26254289e-01, -1.19285848e-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: [0.7069189 0.70741884] Fitting Results: (array([ 0.70794336, -0.06556539]), 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: [6.85522166 6.85413614] Fitting Results: (array([6.85299724, 0.14236301]), 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: [0.72625429 0.72625429] Fitting Results: (array([7.26254289e-01, 1.48420322e-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: [0.70741884 0.70765062] Fitting Results: (array([ 0.70796899, -0.06876862]), 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: [6.85413614 6.85120823] Fitting Results: (array([6.84718637, 0.86872138]), 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: [0.72625429 0.72625429 0.72625429] Fitting Results: (array([7.26254289e-01, 2.88478901e-10]), array([8.91832659e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70795463, -0.06637997]), array([3.55915593e-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: [6.85522166 6.85413614 6.85120823] Fitting Results: (array([6.85044155, 0.32707444]), array([1.83009668e-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: [0.72625429 0.72625429 0.72625429] Fitting Results: (array([ 7.26254289e-01, 8.43843679e-09, -2.82937907e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70798969, -0.0826612 , 0.05652271]), 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: [6.85522166 6.85413614 6.85120823] Fitting Results: (array([ 6.8424915 , 4.01898096, -12.81700243]), 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: [0.72625429 0.72625429 0.72625429] Fitting Results: (array([ 7.26254289e-01, 4.59007077e-09, -5.46920724e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70798366, -0.07497329, 0.10925874]), 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: [6.85522166 6.85413614 6.85120823] Fitting Results: (array([ 6.84385879, 2.27568267, -24.775345 ]), 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: [0.72625429 0.72625429 0.72625429] Fitting Results: (array([ 7.26254289e-01, 3.32594956e-09, -1.45829624e-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: [0.7069189 0.70741884 0.70765062] Fitting Results: (array([ 0.70797978, -0.07244794, 0.29132488]), 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: [6.85522166 6.85413614 6.85120823] Fitting Results: (array([ 6.84473969, 1.70303955, -66.06038288]), 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([0.7262542892236058, 0.7262542892107786]) list([0.7262542892179642]) list([0.7262542892004148]) list([0.7262542892034333]) list([0.7262542892053774])] Formation Energy Fits By Size: [list([0.7079433637253242, 0.7079689895250206]) list([0.7079546342342988]) list([0.707989693813517]) list([0.7079836640815356]) list([0.7079797793354188])] Relaxation Volume Fits By Size: [list([6.852997235301324, 6.847186368288861]) list([6.850441551982574]) list([6.842491495603297]) list([6.843858788373895]) list([6.844739687441507])] [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" 0.7262542892107786 "source-unit" "eV" "source-std-uncert-value" 1.7775249489207747e-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" 4.04999995232 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999995232 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999995232 "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" 3.360000022905196 "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" 4.04999995232 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999995232 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999995232 "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" 0.7079689895250206 "source-unit" "eV" "source-std-uncert-value" 2.728785547715943e-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" 4.04999995232 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999995232 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999995232 "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" 3.360000022905196 "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" 4.04999995232 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999995232 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999995232 "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" 6.847186368288861 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008342499293373792 } "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" 4.04999995232 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999995232 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999995232 "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" ] } } ]