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 MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 [4.070949114859104] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.28379646 0. 0. ] [ 0. 16.28379646 0. ] [ 0. 0. 16.28379646]] Unrelaxed Cell Vector: [16.283796459436417, 0.0, 16.283796459436417, 0.0, 0.0, 16.283796459436417] Unrelaxed Cell Energy: -862.4955242714068 Energy of Unrelaxed Cell With Vacancy: -862.4955242714068 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:18 -858.396137* 0.0975 FIRE: 1 16:46:18 -858.398842* 0.0914 FIRE: 2 16:46:18 -858.403635* 0.0796 FIRE: 3 16:46:18 -858.409441* 0.0630 FIRE: 4 16:46:18 -858.414989* 0.0426 FIRE: 5 16:46:18 -858.419129* 0.0229 FIRE: 6 16:46:18 -858.421124* 0.0110 FIRE: 7 16:46:18 -858.420971* 0.0227 FIRE: 8 16:46:18 -858.421005* 0.0224 FIRE: 9 16:46:18 -858.421070* 0.0216 FIRE: 10 16:46:18 -858.421162* 0.0206 FIRE: 11 16:46:18 -858.421274* 0.0192 FIRE: 12 16:46:18 -858.421398* 0.0176 FIRE: 13 16:46:18 -858.421526* 0.0156 FIRE: 14 16:46:18 -858.421647* 0.0135 FIRE: 15 16:46:18 -858.421764* 0.0108 FIRE: 16 16:46:18 -858.421863* 0.0077 FIRE: 17 16:46:18 -858.421926* 0.0041 FIRE: 18 16:46:18 -858.421941* 0.0029 FIRE: 19 16:46:18 -858.421942* 0.0028 FIRE: 20 16:46:18 -858.421943* 0.0028 FIRE: 21 16:46:18 -858.421945* 0.0027 FIRE: 22 16:46:18 -858.421948* 0.0026 FIRE: 23 16:46:18 -858.421951* 0.0025 FIRE: 24 16:46:18 -858.421954* 0.0023 FIRE: 25 16:46:18 -858.421957* 0.0022 FIRE: 26 16:46:18 -858.421961* 0.0020 FIRE: 27 16:46:18 -858.421965* 0.0017 FIRE: 28 16:46:18 -858.421969* 0.0014 FIRE: 29 16:46:18 -858.421973* 0.0011 FIRE: 30 16:46:18 -858.421976* 0.0008 Relaxation Completed. Steps: 30 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.703682 Iterations: 454 Function evaluations: 807 Current VFE: 0.7036816749051695 Energy of Supercell: -862.4955242714068 Unrelaxed Cell Volume: 4317.844478594804 Current Relaxed Cell Volume: 4314.643282528624 Current Relaxation Volume: 3.201196066180273 Current Cell: [[ 1.62797713e+01 0.00000000e+00 0.00000000e+00] [ 2.09892405e-06 1.62797715e+01 0.00000000e+00] [-9.71985057e-06 -9.61411404e-06 1.62797711e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:21 -858.422719* 0.0019 FIRE: 1 16:46:21 -858.422721* 0.0018 FIRE: 2 16:46:21 -858.422723* 0.0016 FIRE: 3 16:46:21 -858.422725* 0.0014 FIRE: 4 16:46:21 -858.422728* 0.0011 FIRE: 5 16:46:21 -858.422731* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.703670 Iterations: 130 Function evaluations: 315 Current VFE: 0.7036700472143593 Energy of Supercell: -862.4955242714068 Unrelaxed Cell Volume: 4317.844478594804 Current Relaxed Cell Volume: 4314.624979031167 Current Relaxation Volume: 3.219499563637328 Current Cell: [[ 1.62797481e+01 0.00000000e+00 0.00000000e+00] [ 2.15961070e-06 1.62797485e+01 0.00000000e+00] [-9.59385649e-06 -9.78682689e-06 1.62797482e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:22 -858.422731* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.703670 Iterations: 157 Function evaluations: 343 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:24 -858.422731* 0.0007 FIRE: 1 16:46:24 -858.422731* 0.0007 FIRE: 2 16:46:24 -858.422732* 0.0006 FIRE: 3 16:46:24 -858.422733* 0.0006 FIRE: 4 16:46:24 -858.422733* 0.0005 FIRE: 5 16:46:24 -858.422734* 0.0004 FIRE: 6 16:46:24 -858.422735* 0.0002 FIRE: 7 16:46:24 -858.422736* 0.0001 FIRE: 8 16:46:24 -858.422736* 0.0001 FIRE: 9 16:46:24 -858.422736* 0.0001 FIRE: 10 16:46:24 -858.422736* 0.0001 FIRE: 11 16:46:24 -858.422736* 0.0001 FIRE: 12 16:46:24 -858.422736* 0.0001 FIRE: 13 16:46:24 -858.422736* 0.0001 FIRE: 14 16:46:24 -858.422736* 0.0001 FIRE: 15 16:46:24 -858.422736* 0.0001 FIRE: 16 16:46:24 -858.422736* 0.0001 FIRE: 17 16:46:24 -858.422736* 0.0001 FIRE: 18 16:46:24 -858.422736* 0.0000 FIRE: 19 16:46:24 -858.422736* 0.0000 FIRE: 20 16:46:24 -858.422736* 0.0000 Optimization terminated successfully. Current function value: 0.703665 Iterations: 201 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7036652314174034 Vacancy Formation Energy (unrelaxed): 0.7302642056002924 Unrelaxed Cell Volume: 4317.844478594804 Relaxed Cell Volume: 4314.624979031167 Relaxation Volume: 3.219499563637328 Relaxed Cell Vector: [16.279728871346087, 2.190263522336361e-06, 16.27972874957092, -9.551773294501441e-06, -9.910179081316357e-06, 16.279728824284994] Unrelaxed Cell Vector: [16.283796459436417, 0.0, 16.283796459436417, 0.0, 0.0, 16.283796459436417] Relaxed Cell: [[ 1.62797289e+01 0.00000000e+00 0.00000000e+00] [ 2.19026352e-06 1.62797287e+01 0.00000000e+00] [-9.55177329e-06 -9.91017908e-06 1.62797288e+01]] Unrelaxed Cell: [[16.28379646 0. 0. ] [ 0. 16.28379646 0. ] [ 0. 0. 16.28379646]] Supercell Size: 5 Unrelaxed Cell: [[20.35474557 0. 0. ] [ 0. 20.35474557 0. ] [ 0. 0. 20.35474557]] Unrelaxed Cell Vector: [20.35474557429552, 0.0, 20.35474557429552, 0.0, 0.0, 20.35474557429552] Unrelaxed Cell Energy: -1684.5615708426083 Energy of Unrelaxed Cell With Vacancy: -1684.5615708426083 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:25 -1680.462183* 0.0975 FIRE: 1 16:46:25 -1680.464888* 0.0914 FIRE: 2 16:46:25 -1680.469682* 0.0796 FIRE: 3 16:46:25 -1680.475492* 0.0630 FIRE: 4 16:46:25 -1680.481056* 0.0427 FIRE: 5 16:46:25 -1680.485245* 0.0231 FIRE: 6 16:46:25 -1680.487362* 0.0121 FIRE: 7 16:46:25 -1680.487454* 0.0221 FIRE: 8 16:46:25 -1680.487497* 0.0218 FIRE: 9 16:46:25 -1680.487579* 0.0211 FIRE: 10 16:46:25 -1680.487694* 0.0200 FIRE: 11 16:46:25 -1680.487836* 0.0186 FIRE: 12 16:46:25 -1680.487994* 0.0170 FIRE: 13 16:46:25 -1680.488158* 0.0150 FIRE: 14 16:46:25 -1680.488318* 0.0129 FIRE: 15 16:46:25 -1680.488478* 0.0103 FIRE: 16 16:46:25 -1680.488622* 0.0073 FIRE: 17 16:46:25 -1680.488731* 0.0038 FIRE: 18 16:46:25 -1680.488788* 0.0041 FIRE: 19 16:46:25 -1680.488791* 0.0051 FIRE: 20 16:46:25 -1680.488793* 0.0050 FIRE: 21 16:46:25 -1680.488798* 0.0049 FIRE: 22 16:46:25 -1680.488805* 0.0048 FIRE: 23 16:46:25 -1680.488813* 0.0046 FIRE: 24 16:46:25 -1680.488823* 0.0044 FIRE: 25 16:46:25 -1680.488833* 0.0042 FIRE: 26 16:46:25 -1680.488844* 0.0039 FIRE: 27 16:46:26 -1680.488857* 0.0035 FIRE: 28 16:46:26 -1680.488869* 0.0031 FIRE: 29 16:46:26 -1680.488882* 0.0026 FIRE: 30 16:46:26 -1680.488893* 0.0020 FIRE: 31 16:46:26 -1680.488902* 0.0013 FIRE: 32 16:46:26 -1680.488908* 0.0013 FIRE: 33 16:46:26 -1680.488911* 0.0018 FIRE: 34 16:46:26 -1680.488913* 0.0020 FIRE: 35 16:46:26 -1680.488915* 0.0020 FIRE: 36 16:46:26 -1680.488918* 0.0017 FIRE: 37 16:46:26 -1680.488921* 0.0017 FIRE: 38 16:46:26 -1680.488921* 0.0015 FIRE: 39 16:46:26 -1680.488921* 0.0015 FIRE: 40 16:46:26 -1680.488922* 0.0015 FIRE: 41 16:46:26 -1680.488923* 0.0014 FIRE: 42 16:46:26 -1680.488924* 0.0012 FIRE: 43 16:46:26 -1680.488925* 0.0011 FIRE: 44 16:46:26 -1680.488926* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.703135 Iterations: 282 Function evaluations: 546 Current VFE: 0.7031349881708593 Energy of Supercell: -1684.5615708426083 Unrelaxed Cell Volume: 8433.289997255484 Current Relaxed Cell Volume: 8430.071958239276 Current Relaxation Volume: 3.2180390162084223 Current Cell: [[ 2.03521566e+01 0.00000000e+00 0.00000000e+00] [ 1.02859603e-04 2.03521563e+01 0.00000000e+00] [ 1.24008461e-06 -1.73244351e-05 2.03521557e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:29 -1680.489313* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.703135 Iterations: 250 Function evaluations: 491 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:32 -1680.489313* 0.0005 FIRE: 1 16:46:32 -1680.489313* 0.0005 FIRE: 2 16:46:32 -1680.489313* 0.0004 FIRE: 3 16:46:32 -1680.489313* 0.0004 FIRE: 4 16:46:32 -1680.489314* 0.0003 FIRE: 5 16:46:32 -1680.489314* 0.0002 FIRE: 6 16:46:32 -1680.489314* 0.0002 FIRE: 7 16:46:32 -1680.489314* 0.0002 FIRE: 8 16:46:32 -1680.489314* 0.0001 FIRE: 9 16:46:32 -1680.489314* 0.0001 FIRE: 10 16:46:32 -1680.489314* 0.0001 FIRE: 11 16:46:32 -1680.489314* 0.0001 FIRE: 12 16:46:32 -1680.489314* 0.0001 FIRE: 13 16:46:32 -1680.489314* 0.0001 FIRE: 14 16:46:32 -1680.489314* 0.0001 FIRE: 15 16:46:32 -1680.489314* 0.0001 FIRE: 16 16:46:32 -1680.489314* 0.0001 FIRE: 17 16:46:32 -1680.489314* 0.0001 FIRE: 18 16:46:32 -1680.489314* 0.0000 FIRE: 19 16:46:32 -1680.489314* 0.0000 FIRE: 20 16:46:32 -1680.489314* 0.0000 Optimization terminated successfully. Current function value: 0.703133 Iterations: 235 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7031332058809312 Vacancy Formation Energy (unrelaxed): 0.7302642056001787 Unrelaxed Cell Volume: 8433.289997255484 Relaxed Cell Volume: 8430.071958239276 Relaxation Volume: 3.2180390162084223 Relaxed Cell Vector: [20.352161726133247, 7.810113336525677e-07, 20.352161238273155, 1.805977023125651e-06, -1.9024100496666933e-05, 20.35216166973609] Unrelaxed Cell Vector: [20.35474557429552, 0.0, 20.35474557429552, 0.0, 0.0, 20.35474557429552] Relaxed Cell: [[ 2.03521617e+01 0.00000000e+00 0.00000000e+00] [ 7.81011334e-07 2.03521612e+01 0.00000000e+00] [ 1.80597702e-06 -1.90241005e-05 2.03521617e+01]] Unrelaxed Cell: [[20.35474557 0. 0. ] [ 0. 20.35474557 0. ] [ 0. 0. 20.35474557]] Supercell Size: 6 Unrelaxed Cell: [[24.42569469 0. 0. ] [ 0. 24.42569469 0. ] [ 0. 0. 24.42569469]] Unrelaxed Cell Vector: [24.425694689154625, 0.0, 24.425694689154625, 0.0, 0.0, 24.425694689154625] Unrelaxed Cell Energy: -2910.922394415854 Energy of Unrelaxed Cell With Vacancy: -2910.922394415854 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:35 -2906.823007* 0.0975 FIRE: 1 16:46:35 -2906.825712* 0.0914 FIRE: 2 16:46:35 -2906.830506* 0.0796 FIRE: 3 16:46:35 -2906.836315* 0.0630 FIRE: 4 16:46:35 -2906.841880* 0.0427 FIRE: 5 16:46:35 -2906.846070* 0.0231 FIRE: 6 16:46:35 -2906.848193* 0.0121 FIRE: 7 16:46:35 -2906.848305* 0.0221 FIRE: 8 16:46:35 -2906.848349* 0.0218 FIRE: 9 16:46:35 -2906.848434* 0.0210 FIRE: 10 16:46:35 -2906.848554* 0.0200 FIRE: 11 16:46:35 -2906.848702* 0.0186 FIRE: 12 16:46:35 -2906.848868* 0.0169 FIRE: 13 16:46:36 -2906.849043* 0.0150 FIRE: 14 16:46:36 -2906.849215* 0.0128 FIRE: 15 16:46:36 -2906.849391* 0.0102 FIRE: 16 16:46:36 -2906.849556* 0.0072 FIRE: 17 16:46:36 -2906.849692* 0.0049 FIRE: 18 16:46:36 -2906.849784* 0.0044 FIRE: 19 16:46:36 -2906.849831* 0.0055 FIRE: 20 16:46:36 -2906.849845* 0.0062 FIRE: 21 16:46:36 -2906.849850* 0.0062 FIRE: 22 16:46:36 -2906.849859* 0.0060 FIRE: 23 16:46:36 -2906.849873* 0.0058 FIRE: 24 16:46:36 -2906.849889* 0.0056 FIRE: 25 16:46:36 -2906.849908* 0.0053 FIRE: 26 16:46:36 -2906.849929* 0.0049 FIRE: 27 16:46:36 -2906.849949* 0.0045 FIRE: 28 16:46:36 -2906.849972* 0.0040 FIRE: 29 16:46:36 -2906.849994* 0.0033 FIRE: 30 16:46:36 -2906.850014* 0.0026 FIRE: 31 16:46:36 -2906.850030* 0.0018 FIRE: 32 16:46:36 -2906.850041* 0.0016 FIRE: 33 16:46:36 -2906.850048* 0.0021 FIRE: 34 16:46:36 -2906.850051* 0.0028 FIRE: 35 16:46:36 -2906.850055* 0.0032 FIRE: 36 16:46:36 -2906.850062* 0.0031 FIRE: 37 16:46:36 -2906.850072* 0.0027 FIRE: 38 16:46:36 -2906.850080* 0.0017 FIRE: 39 16:46:36 -2906.850081* 0.0011 FIRE: 40 16:46:36 -2906.850081* 0.0011 FIRE: 41 16:46:36 -2906.850082* 0.0011 FIRE: 42 16:46:36 -2906.850083* 0.0010 FIRE: 43 16:46:36 -2906.850085* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.702962 Iterations: 222 Function evaluations: 457 Current VFE: 0.7029618825381476 Energy of Supercell: -2910.922394415854 Unrelaxed Cell Volume: 14572.725115257488 Current Relaxed Cell Volume: 14569.506516027404 Current Relaxation Volume: 3.2185992300837825 Current Cell: [[2.44238965e+01 0.00000000e+00 0.00000000e+00] [3.98697672e-05 2.44238957e+01 0.00000000e+00] [4.84131322e-05 7.50012365e-05 2.44238967e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:40 -2906.850309* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.702962 Iterations: 274 Function evaluations: 515 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:45 -2906.850309* 0.0007 FIRE: 1 16:46:45 -2906.850310* 0.0007 FIRE: 2 16:46:45 -2906.850311* 0.0006 FIRE: 3 16:46:45 -2906.850312* 0.0006 FIRE: 4 16:46:45 -2906.850313* 0.0005 FIRE: 5 16:46:45 -2906.850314* 0.0004 FIRE: 6 16:46:45 -2906.850314* 0.0003 FIRE: 7 16:46:45 -2906.850315* 0.0003 FIRE: 8 16:46:45 -2906.850315* 0.0002 FIRE: 9 16:46:45 -2906.850315* 0.0002 FIRE: 10 16:46:45 -2906.850315* 0.0003 FIRE: 11 16:46:45 -2906.850315* 0.0003 FIRE: 12 16:46:45 -2906.850316* 0.0003 FIRE: 13 16:46:45 -2906.850316* 0.0003 FIRE: 14 16:46:45 -2906.850316* 0.0002 FIRE: 15 16:46:45 -2906.850316* 0.0002 FIRE: 16 16:46:45 -2906.850316* 0.0002 FIRE: 17 16:46:45 -2906.850316* 0.0001 FIRE: 18 16:46:45 -2906.850316* 0.0001 FIRE: 19 16:46:45 -2906.850316* 0.0000 FIRE: 20 16:46:45 -2906.850316* 0.0000 Optimization terminated successfully. Current function value: 0.702955 Iterations: 270 Function evaluations: 570 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7029554342252595 Vacancy Formation Energy (unrelaxed): 0.7302642055983597 Unrelaxed Cell Volume: 14572.725115257488 Relaxed Cell Volume: 14569.506516027404 Relaxation Volume: 3.2185992300837825 Relaxed Cell Vector: [24.42390465568321, 3.5330490633168474e-05, 24.423904645797812, -1.3024899947968355e-05, 6.0350220796554646e-06, 24.423903215715328] Unrelaxed Cell Vector: [24.425694689154625, 0.0, 24.425694689154625, 0.0, 0.0, 24.425694689154625] Relaxed Cell: [[ 2.44239047e+01 0.00000000e+00 0.00000000e+00] [ 3.53304906e-05 2.44239046e+01 0.00000000e+00] [-1.30248999e-05 6.03502208e-06 2.44239032e+01]] Unrelaxed Cell: [[24.42569469 0. 0. ] [ 0. 24.42569469 0. ] [ 0. 0. 24.42569469]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7302642056002924, 0.7302642056001787, 0.7302642055983597] Formation Energy By Size: [0.7036652314174034, 0.7031332058809312, 0.7029554342252595] Relaxation Volume By Size: [3.219499563637328, 3.2180390162084223, 3.2185992300837825] [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: [0.73026421 0.73026421] Fitting Results: (array([7.30264206e-01, 1.49081535e-11]), 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: [0.70366523 0.70313321] Fitting Results: (array([0.70257502, 0.06977384]), 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: [3.21949956 3.21803902] Fitting Results: (array([3.21650664, 0.1915472 ]), 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: [0.73026421 0.73026421] Fitting Results: (array([7.30264206e-01, 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: [0.70313321 0.70295543] Fitting Results: (array([0.70271124, 0.05274544]), 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: [3.21803902 3.21859923] Fitting Results: (array([ 3.21936875, -0.1662173 ]), 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: [0.73026421 0.73026421 0.73026421] Fitting Results: (array([7.30264206e-01, 1.48346689e-10]), array([9.55388048e-25]), 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: [0.70366523 0.70313321 0.70295543] Fitting Results: (array([0.70263493, 0.06544355]), array([1.0058195e-09]), 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: [3.21949956 3.21803902 3.21859923] Fitting Results: (array([3.21776543, 0.10056843]), array([4.43983307e-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: [0.73026421 0.73026421 0.73026421] Fitting Results: (array([ 7.30264206e-01, 2.81584149e-09, -9.26060482e-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: [0.70366523 0.70313321 0.70295543] Fitting Results: (array([ 0.70282131, -0.02110777, 0.30047578]), 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: [3.21949956 3.21803902 3.21859923] Fitting Results: (array([ 3.22168119, -1.7178633 , 6.31295612]), 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: [0.73026421 0.73026421 0.73026421] Fitting Results: (array([ 7.30264206e-01, 1.55626488e-09, -1.79008064e-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: [0.70366523 0.70313321 0.70295543] Fitting Results: (array([0.70278925, 0.0197613 , 0.58082155]), 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: [3.21949956 3.21803902 3.21859923] Fitting Results: (array([ 3.22100774, -0.85920967, 12.20298325]), 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: [0.73026421 0.73026421 0.73026421] Fitting Results: (array([ 7.30264206e-01, 1.14251589e-09, -4.77302789e-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: [0.70366523 0.70313321 0.70295543] Fitting Results: (array([0.7027686 , 0.03318607, 1.54868858]), 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: [3.21949956 3.21803902 3.21859923] Fitting Results: (array([ 3.22057386, -0.57715691, 32.53774047]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.730264205600059, 0.730264205595861], [0.7302642055982129], [0.7302642055924692], [0.7302642055934572], [0.7302642055940931]] Formation Energy Fits By Size: [[0.7025750151541402, 0.7027112423905457], [0.7026349293932539], [0.702821306780224], [0.7027892526108385], [0.7027686012269265]] Relaxation Volume Fits By Size: [[3.216506638578094, 3.219368754637849], [3.217765428747368], [3.221681192778843], [3.2210077389571117], [3.2205738561366917]] [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" 0.730264205595861 "source-unit" "eV" "source-std-uncert-value" 6.448312888097444e-06 } "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" 4.070949114859104 "source-unit" "angstrom" } "host-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "host-c" { "source-value" 4.070949114859104 "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" 3.369123141685119 "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" 4.070949114859104 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070949114859104 "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" 0.7027112423905457 "source-unit" "eV" "source-std-uncert-value" 0.00011025312065588784 } "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" 4.070949114859104 "source-unit" "angstrom" } "host-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "host-c" { "source-value" 4.070949114859104 "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" 3.369123141685119 "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" 4.070949114859104 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070949114859104 "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" 3.219368754637849 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01427755140565103 } "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" 4.070949114859104 "source-unit" "angstrom" } "host-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "host-c" { "source-value" 4.070949114859104 "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" ] } } ]