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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001 [3.9946083426475534] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.97843337 0. 0. ] [ 0. 15.97843337 0. ] [ 0. 0. 15.97843337]] Unrelaxed Cell Vector: [15.978433370590214, 0.0, 15.978433370590214, 0.0, 0.0, 15.978433370590214] Unrelaxed Cell Energy: -840.9253207251915 Energy of Unrelaxed Cell With Vacancy: -840.9253207251915 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:49 -836.664101* 0.1036 FIRE: 1 16:45:49 -836.665696* 0.0995 FIRE: 2 16:45:49 -836.668628* 0.0916 FIRE: 3 16:45:49 -836.672425* 0.0801 FIRE: 4 16:45:49 -836.676498* 0.0657 FIRE: 5 16:45:49 -836.680247* 0.0489 FIRE: 6 16:45:49 -836.683189* 0.0307 FIRE: 7 16:45:49 -836.685061* 0.0180 FIRE: 8 16:45:49 -836.686002* 0.0184 FIRE: 9 16:45:49 -836.686000* 0.0219 FIRE: 10 16:45:49 -836.686070* 0.0215 FIRE: 11 16:45:49 -836.686204* 0.0205 FIRE: 12 16:45:49 -836.686393* 0.0191 FIRE: 13 16:45:49 -836.686623* 0.0173 FIRE: 14 16:45:49 -836.686877* 0.0152 FIRE: 15 16:45:49 -836.687139* 0.0127 FIRE: 16 16:45:49 -836.687390* 0.0099 FIRE: 17 16:45:49 -836.687636* 0.0075 FIRE: 18 16:45:49 -836.687851* 0.0053 FIRE: 19 16:45:49 -836.688005* 0.0043 FIRE: 20 16:45:49 -836.688080* 0.0056 FIRE: 21 16:45:49 -836.688087* 0.0092 FIRE: 22 16:45:49 -836.688092* 0.0091 FIRE: 23 16:45:49 -836.688103* 0.0089 FIRE: 24 16:45:49 -836.688118* 0.0086 FIRE: 25 16:45:49 -836.688137* 0.0082 FIRE: 26 16:45:49 -836.688159* 0.0078 FIRE: 27 16:45:49 -836.688183* 0.0072 FIRE: 28 16:45:49 -836.688208* 0.0066 FIRE: 29 16:45:49 -836.688236* 0.0058 FIRE: 30 16:45:49 -836.688265* 0.0049 FIRE: 31 16:45:49 -836.688293* 0.0038 FIRE: 32 16:45:49 -836.688319* 0.0026 FIRE: 33 16:45:49 -836.688340* 0.0020 FIRE: 34 16:45:49 -836.688356* 0.0025 FIRE: 35 16:45:49 -836.688369* 0.0029 FIRE: 36 16:45:49 -836.688382* 0.0030 FIRE: 37 16:45:49 -836.688400* 0.0029 FIRE: 38 16:45:49 -836.688421* 0.0026 FIRE: 39 16:45:49 -836.688442* 0.0021 FIRE: 40 16:45:49 -836.688453* 0.0011 FIRE: 41 16:45:49 -836.688445* 0.0013 FIRE: 42 16:45:49 -836.688446* 0.0012 FIRE: 43 16:45:49 -836.688448* 0.0012 FIRE: 44 16:45:49 -836.688449* 0.0011 FIRE: 45 16:45:49 -836.688452* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951979 Iterations: 381 Function evaluations: 691 Current VFE: 0.9519785880245308 Energy of Supercell: -840.9253207251915 Unrelaxed Cell Volume: 4079.459144318421 Current Relaxed Cell Volume: 4078.5386660102045 Current Relaxation Volume: 0.9204783082163885 Current Cell: [[ 1.59772314e+01 0.00000000e+00 0.00000000e+00] [ 1.34655176e-08 1.59772315e+01 0.00000000e+00] [ 3.25462399e-07 -2.11009741e-07 1.59772316e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:52 -836.688478* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951979 Iterations: 104 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:53 -836.688478* 0.0009 FIRE: 1 16:45:53 -836.688478* 0.0009 FIRE: 2 16:45:53 -836.688479* 0.0008 FIRE: 3 16:45:53 -836.688480* 0.0007 FIRE: 4 16:45:53 -836.688482* 0.0006 FIRE: 5 16:45:53 -836.688483* 0.0005 FIRE: 6 16:45:53 -836.688485* 0.0005 FIRE: 7 16:45:53 -836.688486* 0.0005 FIRE: 8 16:45:53 -836.688487* 0.0005 FIRE: 9 16:45:53 -836.688488* 0.0004 FIRE: 10 16:45:53 -836.688488* 0.0003 FIRE: 11 16:45:53 -836.688489* 0.0002 FIRE: 12 16:45:53 -836.688489* 0.0001 FIRE: 13 16:45:53 -836.688489* 0.0001 FIRE: 14 16:45:53 -836.688489* 0.0001 FIRE: 15 16:45:53 -836.688489* 0.0001 FIRE: 16 16:45:53 -836.688489* 0.0001 FIRE: 17 16:45:53 -836.688489* 0.0001 FIRE: 18 16:45:53 -836.688489* 0.0001 FIRE: 19 16:45:53 -836.688489* 0.0001 FIRE: 20 16:45:53 -836.688489* 0.0001 Optimization terminated successfully. Current function value: 0.951967 Iterations: 180 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9519670027174243 Vacancy Formation Energy (unrelaxed): 0.9763556803773099 Unrelaxed Cell Volume: 4079.459144318421 Relaxed Cell Volume: 4078.5386660102045 Relaxation Volume: 0.9204783082163885 Relaxed Cell Vector: [15.977239202803954, 1.390069312646066e-08, 15.977238922735584, 3.32913545853715e-07, -2.0577745576200266e-07, 15.977238918640435] Unrelaxed Cell Vector: [15.978433370590214, 0.0, 15.978433370590214, 0.0, 0.0, 15.978433370590214] Relaxed Cell: [[ 1.59772392e+01 0.00000000e+00 0.00000000e+00] [ 1.39006931e-08 1.59772389e+01 0.00000000e+00] [ 3.32913546e-07 -2.05777456e-07 1.59772389e+01]] Unrelaxed Cell: [[15.97843337 0. 0. ] [ 0. 15.97843337 0. ] [ 0. 0. 15.97843337]] Supercell Size: 5 Unrelaxed Cell: [[19.97304171 0. 0. ] [ 0. 19.97304171 0. ] [ 0. 0. 19.97304171]] Unrelaxed Cell Vector: [19.973041713237766, 0.0, 19.973041713237766, 0.0, 0.0, 19.973041713237766] Unrelaxed Cell Energy: -1642.4322670413878 Energy of Unrelaxed Cell With Vacancy: -1642.4322670413878 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:45:55 -1638.171047* 0.1036 FIRE: 1 16:45:55 -1638.172643* 0.0995 FIRE: 2 16:45:55 -1638.175574* 0.0916 FIRE: 3 16:45:55 -1638.179372* 0.0801 FIRE: 4 16:45:55 -1638.183444* 0.0657 FIRE: 5 16:45:55 -1638.187193* 0.0489 FIRE: 6 16:45:55 -1638.190135* 0.0307 FIRE: 7 16:45:55 -1638.192006* 0.0180 FIRE: 8 16:45:55 -1638.192945* 0.0184 FIRE: 9 16:45:55 -1638.192941* 0.0219 FIRE: 10 16:45:55 -1638.193011* 0.0215 FIRE: 11 16:45:55 -1638.193145* 0.0205 FIRE: 12 16:45:55 -1638.193335* 0.0191 FIRE: 13 16:45:55 -1638.193565* 0.0173 FIRE: 14 16:45:55 -1638.193821* 0.0152 FIRE: 15 16:45:55 -1638.194084* 0.0127 FIRE: 16 16:45:55 -1638.194336* 0.0099 FIRE: 17 16:45:55 -1638.194583* 0.0075 FIRE: 18 16:45:55 -1638.194799* 0.0054 FIRE: 19 16:45:55 -1638.194953* 0.0043 FIRE: 20 16:45:55 -1638.195027* 0.0056 FIRE: 21 16:45:55 -1638.195032* 0.0092 FIRE: 22 16:45:55 -1638.195038* 0.0091 FIRE: 23 16:45:55 -1638.195048* 0.0089 FIRE: 24 16:45:55 -1638.195063* 0.0086 FIRE: 25 16:45:55 -1638.195083* 0.0083 FIRE: 26 16:45:55 -1638.195105* 0.0078 FIRE: 27 16:45:55 -1638.195130* 0.0072 FIRE: 28 16:45:55 -1638.195155* 0.0066 FIRE: 29 16:45:55 -1638.195184* 0.0058 FIRE: 30 16:45:55 -1638.195215* 0.0049 FIRE: 31 16:45:55 -1638.195246* 0.0039 FIRE: 32 16:45:55 -1638.195275* 0.0027 FIRE: 33 16:45:55 -1638.195301* 0.0019 FIRE: 34 16:45:55 -1638.195323* 0.0024 FIRE: 35 16:45:55 -1638.195343* 0.0028 FIRE: 36 16:45:55 -1638.195365* 0.0030 FIRE: 37 16:45:55 -1638.195391* 0.0029 FIRE: 38 16:45:55 -1638.195422* 0.0025 FIRE: 39 16:45:55 -1638.195454* 0.0020 FIRE: 40 16:45:55 -1638.195475* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951914 Iterations: 346 Function evaluations: 632 Current VFE: 0.9519139637011449 Energy of Supercell: -1642.4322670413878 Unrelaxed Cell Volume: 7967.693641246908 Current Relaxed Cell Volume: 7966.772650344649 Current Relaxation Volume: 0.9209909022583815 Current Cell: [[ 1.99722721e+01 0.00000000e+00 0.00000000e+00] [-2.03123650e-07 1.99722723e+01 0.00000000e+00] [-3.06235059e-07 1.86576751e-08 1.99722719e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:00 -1638.195489* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951914 Iterations: 123 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:02 -1638.195489* 0.0009 FIRE: 1 16:46:02 -1638.195489* 0.0009 FIRE: 2 16:46:02 -1638.195491* 0.0008 FIRE: 3 16:46:02 -1638.195492* 0.0007 FIRE: 4 16:46:02 -1638.195494* 0.0005 FIRE: 5 16:46:02 -1638.195496* 0.0004 FIRE: 6 16:46:02 -1638.195498* 0.0004 FIRE: 7 16:46:02 -1638.195499* 0.0004 FIRE: 8 16:46:02 -1638.195501* 0.0004 FIRE: 9 16:46:02 -1638.195502* 0.0004 FIRE: 10 16:46:02 -1638.195504* 0.0005 FIRE: 11 16:46:02 -1638.195506* 0.0005 FIRE: 12 16:46:02 -1638.195507* 0.0005 FIRE: 13 16:46:02 -1638.195509* 0.0004 FIRE: 14 16:46:02 -1638.195510* 0.0002 FIRE: 15 16:46:02 -1638.195510* 0.0002 FIRE: 16 16:46:02 -1638.195510* 0.0002 FIRE: 17 16:46:02 -1638.195510* 0.0002 FIRE: 18 16:46:02 -1638.195510* 0.0002 FIRE: 19 16:46:02 -1638.195511* 0.0002 FIRE: 20 16:46:02 -1638.195511* 0.0002 Optimization terminated successfully. Current function value: 0.951892 Iterations: 182 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9518918142948678 Vacancy Formation Energy (unrelaxed): 0.9763556803773099 Unrelaxed Cell Volume: 7967.693641246908 Relaxed Cell Volume: 7966.772650344649 Relaxation Volume: 0.9209909022583815 Relaxed Cell Vector: [19.97227510276438, -2.0853003678373513e-07, 19.972275221874803, -3.08470945346188e-07, 1.842467932768709e-08, 19.97227454020735] Unrelaxed Cell Vector: [19.973041713237766, 0.0, 19.973041713237766, 0.0, 0.0, 19.973041713237766] Relaxed Cell: [[ 1.99722751e+01 0.00000000e+00 0.00000000e+00] [-2.08530037e-07 1.99722752e+01 0.00000000e+00] [-3.08470945e-07 1.84246793e-08 1.99722745e+01]] Unrelaxed Cell: [[19.97304171 0. 0. ] [ 0. 19.97304171 0. ] [ 0. 0. 19.97304171]] Supercell Size: 6 Unrelaxed Cell: [[23.96765006 0. 0. ] [ 0. 23.96765006 0. ] [ 0. 0. 23.96765006]] Unrelaxed Cell Vector: [23.967650055885322, 0.0, 23.967650055885322, 0.0, 0.0, 23.967650055885322] Unrelaxed Cell Energy: -2838.1229574475165 Energy of Unrelaxed Cell With Vacancy: -2838.1229574475165 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:05 -2833.861737* 0.1036 FIRE: 1 16:46:05 -2833.863333* 0.0995 FIRE: 2 16:46:05 -2833.866265* 0.0916 FIRE: 3 16:46:05 -2833.870062* 0.0801 FIRE: 4 16:46:05 -2833.874134* 0.0657 FIRE: 5 16:46:05 -2833.877884* 0.0489 FIRE: 6 16:46:05 -2833.880825* 0.0307 FIRE: 7 16:46:05 -2833.882697* 0.0180 FIRE: 8 16:46:05 -2833.883636* 0.0184 FIRE: 9 16:46:05 -2833.883632* 0.0219 FIRE: 10 16:46:05 -2833.883701* 0.0215 FIRE: 11 16:46:05 -2833.883836* 0.0205 FIRE: 12 16:46:05 -2833.884025* 0.0191 FIRE: 13 16:46:05 -2833.884256* 0.0173 FIRE: 14 16:46:05 -2833.884511* 0.0152 FIRE: 15 16:46:05 -2833.884774* 0.0127 FIRE: 16 16:46:05 -2833.885026* 0.0099 FIRE: 17 16:46:05 -2833.885273* 0.0075 FIRE: 18 16:46:05 -2833.885489* 0.0054 FIRE: 19 16:46:05 -2833.885643* 0.0043 FIRE: 20 16:46:05 -2833.885717* 0.0056 FIRE: 21 16:46:05 -2833.885723* 0.0092 FIRE: 22 16:46:05 -2833.885728* 0.0091 FIRE: 23 16:46:05 -2833.885739* 0.0089 FIRE: 24 16:46:05 -2833.885754* 0.0086 FIRE: 25 16:46:05 -2833.885773* 0.0083 FIRE: 26 16:46:05 -2833.885796* 0.0078 FIRE: 27 16:46:05 -2833.885820* 0.0072 FIRE: 28 16:46:05 -2833.885846* 0.0066 FIRE: 29 16:46:05 -2833.885875* 0.0058 FIRE: 30 16:46:05 -2833.885906* 0.0049 FIRE: 31 16:46:05 -2833.885937* 0.0039 FIRE: 32 16:46:05 -2833.885966* 0.0027 FIRE: 33 16:46:05 -2833.885992* 0.0019 FIRE: 34 16:46:05 -2833.886014* 0.0024 FIRE: 35 16:46:05 -2833.886033* 0.0028 FIRE: 36 16:46:05 -2833.886055* 0.0030 FIRE: 37 16:46:05 -2833.886081* 0.0029 FIRE: 38 16:46:05 -2833.886113* 0.0025 FIRE: 39 16:46:05 -2833.886146* 0.0020 FIRE: 40 16:46:05 -2833.886170* 0.0010 FIRE: 41 16:46:05 -2833.886178* 0.0011 FIRE: 42 16:46:05 -2833.886178* 0.0010 FIRE: 43 16:46:05 -2833.886180* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951905 Iterations: 287 Function evaluations: 530 Current VFE: 0.9519053097451433 Energy of Supercell: -2838.1229574475165 Unrelaxed Cell Volume: 13768.174612074668 Current Relaxed Cell Volume: 13767.256697394032 Current Relaxation Volume: 0.917914680636386 Current Cell: [[2.39671168e+01 0.00000000e+00 0.00000000e+00] [1.85663619e-07 2.39671173e+01 0.00000000e+00] [6.11034366e-08 1.37249421e-07 2.39671181e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:10 -2833.886188* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.951905 Iterations: 102 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:46:13 -2833.886188* 0.0010 FIRE: 1 16:46:13 -2833.886189* 0.0009 FIRE: 2 16:46:13 -2833.886190* 0.0008 FIRE: 3 16:46:13 -2833.886193* 0.0006 FIRE: 4 16:46:13 -2833.886195* 0.0005 FIRE: 5 16:46:13 -2833.886197* 0.0004 FIRE: 6 16:46:13 -2833.886200* 0.0004 FIRE: 7 16:46:13 -2833.886201* 0.0004 FIRE: 8 16:46:13 -2833.886203* 0.0004 FIRE: 9 16:46:13 -2833.886205* 0.0004 FIRE: 10 16:46:13 -2833.886208* 0.0005 FIRE: 11 16:46:13 -2833.886210* 0.0004 FIRE: 12 16:46:13 -2833.886212* 0.0002 FIRE: 13 16:46:13 -2833.886214* 0.0004 FIRE: 14 16:46:13 -2833.886214* 0.0005 FIRE: 15 16:46:13 -2833.886214* 0.0005 FIRE: 16 16:46:13 -2833.886214* 0.0005 FIRE: 17 16:46:13 -2833.886215* 0.0004 FIRE: 18 16:46:13 -2833.886215* 0.0003 FIRE: 19 16:46:13 -2833.886215* 0.0003 FIRE: 20 16:46:13 -2833.886216* 0.0002 Optimization terminated successfully. Current function value: 0.951877 Iterations: 162 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9518772967544464 Vacancy Formation Energy (unrelaxed): 0.9763556803741267 Unrelaxed Cell Volume: 13768.174612074668 Relaxed Cell Volume: 13767.256697394032 Relaxation Volume: 0.917914680636386 Relaxed Cell Vector: [23.967119156793952, 1.7912080720017193e-07, 23.967118814933652, 6.090177648876941e-08, 1.4289210558321389e-07, 23.967118683430073] Unrelaxed Cell Vector: [23.967650055885322, 0.0, 23.967650055885322, 0.0, 0.0, 23.967650055885322] Relaxed Cell: [[2.39671192e+01 0.00000000e+00 0.00000000e+00] [1.79120807e-07 2.39671188e+01 0.00000000e+00] [6.09017765e-08 1.42892106e-07 2.39671187e+01]] Unrelaxed Cell: [[23.96765006 0. 0. ] [ 0. 23.96765006 0. ] [ 0. 0. 23.96765006]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9763556803773099, 0.9763556803773099, 0.9763556803741267] Formation Energy By Size: [0.9519670027174243, 0.9518918142948678, 0.9518772967544464] Relaxation Volume By Size: [0.9204783082163885, 0.9209909022583815, 0.917914680636386] [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: [0.97635568 0.97635568] Fitting Results: (array([ 9.76355680e-01, -2.05957031e-14]), 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: [0.951967 0.95189181] Fitting Results: (array([0.95181293, 0.00986078]), 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: [0.92047831 0.9209909 ] Fitting Results: (array([ 0.92152871, -0.06722545]), 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: [0.97635568 0.97635568] Fitting Results: (array([9.76355680e-01, 9.44467552e-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: [0.95189181 0.9518773 ] Fitting Results: (array([0.95185736, 0.0043074 ]), 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: [0.9209909 0.91791468] Fitting Results: (array([0.9136891, 0.9127251]), 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: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([9.76355680e-01, 2.40198917e-10]), array([3.09405229e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([0.95183247, 0.00844857]), array([1.06975932e-10]), 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: [0.92047831 0.9209909 0.91791468] Fitting Results: (array([0.91808076, 0.18197395]), array([3.33104463e-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: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([ 9.76355680e-01, 5.04059976e-09, -1.66653053e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([ 0.95189325, -0.01977791, 0.09799242]), 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: [0.92047831 0.9209909 0.91791468] Fitting Results: (array([ 0.90735512, 5.16282902, -17.29177899]), 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: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([ 9.76355680e-01, 2.77387646e-09, -3.22141383e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([ 0.9518828 , -0.00644952, 0.18941996]), 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: [0.92047831 0.9209909 0.91791468] Fitting Results: (array([ 0.90919977, 2.8108962 , -33.42511578]), 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: [0.97635568 0.97635568 0.97635568] Fitting Results: (array([ 9.76355680e-01, 2.02929732e-09, -8.58950021e-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: [0.951967 0.95189181 0.9518773 ] Fitting Results: (array([ 0.95187606, -0.00207138, 0.50506481]), 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: [0.92047831 0.9209909 0.91791468] Fitting Results: (array([ 0.91038822, 2.03832724, -89.12392323]), 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: [[0.9763556803773095, 0.9763556803697542], [0.9763556803739866], [0.97635568036365], [0.9763556803654279], [0.9763556803665726]] Formation Energy Fits By Size: [[0.9518129280810376, 0.9518573550780437], [0.951832467563684], [0.9518932497378763], [0.9518827960978782], [0.9518760611820456]] Relaxation Volume Fits By Size: [[0.921528705843423, 0.9136891014852937], [0.9180807614935165], [0.9073551165072017], [0.909199769695829], [0.9103882154397646]] [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" 0.9763556803697542 "source-unit" "eV" "source-std-uncert-value" 2.8012990696880234e-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" 3.9946083426475534 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946083426475534 "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" 3.284864534082792 "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" 3.9946083426475534 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946083426475534 "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" 0.9518573550780437 "source-unit" "eV" "source-std-uncert-value" 4.553190367509941e-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" 3.9946083426475534 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946083426475534 "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" 3.284864534082792 "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" 3.9946083426475534 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9946083426475534 "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" 0.9136891014852937 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006825969482136682 } "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" 3.9946083426475534 "source-unit" "angstrom" } "host-b" { "source-value" 3.9946083426475534 "source-unit" "angstrom" } "host-c" { "source-value" 3.9946083426475534 "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" ] } } ]