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_ZhouWadleyJohnson_2001_Al__MO_049243498555_000 [4.081654928624631] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32661971 0. 0. ] [ 0. 16.32661971 0. ] [ 0. 0. 16.32661971]] Unrelaxed Cell Vector: [16.326619714498523, 0.0, 16.326619714498523, 0.0, 0.0, 16.326619714498523] Unrelaxed Cell Energy: -916.4796569419188 Energy of Unrelaxed Cell With Vacancy: -916.4796569419188 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:35 -912.092618* 0.2232 FIRE: 1 16:41:35 -912.098642* 0.2147 FIRE: 2 16:41:35 -912.109764* 0.1978 FIRE: 3 16:41:35 -912.124285* 0.1733 FIRE: 4 16:41:35 -912.140010* 0.1420 FIRE: 5 16:41:35 -912.154628* 0.1052 FIRE: 6 16:41:35 -912.166134* 0.0647 FIRE: 7 16:41:35 -912.173263* 0.0378 FIRE: 8 16:41:35 -912.175959* 0.0345 FIRE: 9 16:41:35 -912.176078* 0.0341 FIRE: 10 16:41:35 -912.176308* 0.0333 FIRE: 11 16:41:35 -912.176638* 0.0322 FIRE: 12 16:41:35 -912.177051* 0.0306 FIRE: 13 16:41:35 -912.177527* 0.0288 FIRE: 14 16:41:35 -912.178041* 0.0266 FIRE: 15 16:41:35 -912.178570* 0.0241 FIRE: 16 16:41:35 -912.179142* 0.0211 FIRE: 17 16:41:35 -912.179725* 0.0176 FIRE: 18 16:41:35 -912.180272* 0.0134 FIRE: 19 16:41:35 -912.180732* 0.0087 FIRE: 20 16:41:35 -912.181063* 0.0106 FIRE: 21 16:41:35 -912.181262* 0.0135 FIRE: 22 16:41:35 -912.181365* 0.0149 FIRE: 23 16:41:35 -912.181423* 0.0142 FIRE: 24 16:41:35 -912.181442* 0.0140 FIRE: 25 16:41:35 -912.181478* 0.0134 FIRE: 26 16:41:35 -912.181529* 0.0127 FIRE: 27 16:41:35 -912.181592* 0.0117 FIRE: 28 16:41:35 -912.181660* 0.0104 FIRE: 29 16:41:35 -912.181730* 0.0090 FIRE: 30 16:41:35 -912.181796* 0.0075 FIRE: 31 16:41:35 -912.181859* 0.0056 FIRE: 32 16:41:35 -912.181910* 0.0033 FIRE: 33 16:41:35 -912.181939* 0.0010 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.715089 Iterations: 273 Function evaluations: 533 Current VFE: 0.7150885340212199 Energy of Supercell: -916.4796569419188 Unrelaxed Cell Volume: 4351.999445688188 Current Relaxed Cell Volume: 4345.820678988533 Current Relaxation Volume: 6.178766699655171 Current Cell: [[ 1.63188888e+01 0.00000000e+00 0.00000000e+00] [ 7.48256591e-05 1.63188883e+01 0.00000000e+00] [-1.55848508e-05 3.49315510e-05 1.63188914e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:41 -912.184570* 0.0016 FIRE: 1 16:41:41 -912.184571* 0.0015 FIRE: 2 16:41:41 -912.184573* 0.0014 FIRE: 3 16:41:41 -912.184576* 0.0012 FIRE: 4 16:41:41 -912.184580* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.715078 Iterations: 344 Function evaluations: 617 Current VFE: 0.7150783065394535 Energy of Supercell: -916.4796569419188 Unrelaxed Cell Volume: 4351.999445688188 Current Relaxed Cell Volume: 4345.818396870102 Current Relaxation Volume: 6.181048818085401 Current Cell: [[ 1.63188866e+01 0.00000000e+00 0.00000000e+00] [ 6.72946937e-07 1.63188863e+01 0.00000000e+00] [-7.72866969e-07 -2.82609296e-07 1.63188869e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:48 -912.184580* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.715078 Iterations: 106 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:51 -912.184580* 0.0010 FIRE: 1 16:41:51 -912.184581* 0.0010 FIRE: 2 16:41:51 -912.184582* 0.0009 FIRE: 3 16:41:51 -912.184583* 0.0008 FIRE: 4 16:41:51 -912.184585* 0.0007 FIRE: 5 16:41:51 -912.184587* 0.0007 FIRE: 6 16:41:51 -912.184589* 0.0006 FIRE: 7 16:41:51 -912.184590* 0.0006 FIRE: 8 16:41:51 -912.184592* 0.0005 FIRE: 9 16:41:51 -912.184593* 0.0003 FIRE: 10 16:41:51 -912.184593* 0.0003 FIRE: 11 16:41:51 -912.184593* 0.0003 FIRE: 12 16:41:51 -912.184593* 0.0003 FIRE: 13 16:41:51 -912.184593* 0.0003 FIRE: 14 16:41:51 -912.184593* 0.0002 FIRE: 15 16:41:51 -912.184593* 0.0002 FIRE: 16 16:41:51 -912.184594* 0.0002 FIRE: 17 16:41:51 -912.184594* 0.0002 FIRE: 18 16:41:51 -912.184594* 0.0002 FIRE: 19 16:41:51 -912.184594* 0.0001 FIRE: 20 16:41:51 -912.184594* 0.0001 Optimization terminated successfully. Current function value: 0.715064 Iterations: 189 Function evaluations: 435 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.7150644417462217 Vacancy Formation Energy (unrelaxed): 0.807039924050514 Unrelaxed Cell Volume: 4351.999445688188 Relaxed Cell Volume: 4345.818396870102 Relaxation Volume: 6.181048818085401 Relaxed Cell Vector: [16.318879194021974, 6.899206935046853e-07, 16.318879008474596, -7.94249177065544e-07, -2.860697342669404e-07, 16.318879087443037] Unrelaxed Cell Vector: [16.326619714498523, 0.0, 16.326619714498523, 0.0, 0.0, 16.326619714498523] Relaxed Cell: [[ 1.63188792e+01 0.00000000e+00 0.00000000e+00] [ 6.89920694e-07 1.63188790e+01 0.00000000e+00] [-7.94249177e-07 -2.86069734e-07 1.63188791e+01]] Unrelaxed Cell: [[16.32661971 0. 0. ] [ 0. 16.32661971 0. ] [ 0. 0. 16.32661971]] Supercell Size: 5 Unrelaxed Cell: [[20.40827464 0. 0. ] [ 0. 20.40827464 0. ] [ 0. 0. 20.40827464]] Unrelaxed Cell Vector: [20.408274643123153, 0.0, 20.408274643123153, 0.0, 0.0, 20.408274643123153] Unrelaxed Cell Energy: -1789.9993299628127 Energy of Unrelaxed Cell With Vacancy: -1789.9993299628127 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:55 -1785.612291* 0.2232 FIRE: 1 16:41:55 -1785.618315* 0.2147 FIRE: 2 16:41:55 -1785.629437* 0.1978 FIRE: 3 16:41:55 -1785.643959* 0.1733 FIRE: 4 16:41:55 -1785.659687* 0.1420 FIRE: 5 16:41:55 -1785.674310* 0.1052 FIRE: 6 16:41:55 -1785.685826* 0.0647 FIRE: 7 16:41:55 -1785.692975* 0.0379 FIRE: 8 16:41:55 -1785.695711* 0.0347 FIRE: 9 16:41:55 -1785.695831* 0.0343 FIRE: 10 16:41:56 -1785.696065* 0.0335 FIRE: 11 16:41:56 -1785.696401* 0.0323 FIRE: 12 16:41:56 -1785.696822* 0.0308 FIRE: 13 16:41:56 -1785.697308* 0.0289 FIRE: 14 16:41:56 -1785.697835* 0.0268 FIRE: 15 16:41:56 -1785.698378* 0.0243 FIRE: 16 16:41:56 -1785.698969* 0.0214 FIRE: 17 16:41:56 -1785.699578* 0.0178 FIRE: 18 16:41:56 -1785.700159* 0.0137 FIRE: 19 16:41:56 -1785.700665* 0.0091 FIRE: 20 16:41:56 -1785.701058* 0.0107 FIRE: 21 16:41:56 -1785.701335* 0.0137 FIRE: 22 16:41:56 -1785.701533* 0.0152 FIRE: 23 16:41:56 -1785.701703* 0.0147 FIRE: 24 16:41:56 -1785.701868* 0.0118 FIRE: 25 16:41:56 -1785.701992* 0.0092 FIRE: 26 16:41:56 -1785.702009* 0.0090 FIRE: 27 16:41:56 -1785.702042* 0.0087 FIRE: 28 16:41:56 -1785.702087* 0.0081 FIRE: 29 16:41:56 -1785.702141* 0.0075 FIRE: 30 16:41:56 -1785.702200* 0.0067 FIRE: 31 16:41:56 -1785.702259* 0.0057 FIRE: 32 16:41:56 -1785.702313* 0.0047 FIRE: 33 16:41:56 -1785.702364* 0.0035 FIRE: 34 16:41:56 -1785.702404* 0.0021 FIRE: 35 16:41:56 -1785.702428* 0.0027 FIRE: 36 16:41:56 -1785.702434* 0.0037 FIRE: 37 16:41:56 -1785.702434* 0.0036 FIRE: 38 16:41:56 -1785.702436* 0.0035 FIRE: 39 16:41:56 -1785.702438* 0.0034 FIRE: 40 16:41:56 -1785.702440* 0.0032 FIRE: 41 16:41:56 -1785.702443* 0.0030 FIRE: 42 16:41:56 -1785.702446* 0.0027 FIRE: 43 16:41:56 -1785.702450* 0.0024 FIRE: 44 16:41:56 -1785.702453* 0.0020 FIRE: 45 16:41:56 -1785.702457* 0.0016 FIRE: 46 16:41:56 -1785.702460* 0.0011 FIRE: 47 16:41:56 -1785.702462* 0.0005 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.715519 Iterations: 296 Function evaluations: 558 Current VFE: 0.7155194106355793 Energy of Supercell: -1789.9993299628127 Unrelaxed Cell Volume: 8499.998917359748 Current Relaxed Cell Volume: 8493.822015696656 Current Relaxation Volume: 6.176901663091485 Current Cell: [[2.04033310e+01 0.00000000e+00 0.00000000e+00] [8.28574228e-05 2.04033286e+01 0.00000000e+00] [2.90630512e-05 2.89386018e-05 2.04033302e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:06 -1785.703812* 0.0004 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.715519 Iterations: 241 Function evaluations: 479 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:14 -1785.703812* 0.0004 FIRE: 1 16:42:14 -1785.703812* 0.0004 FIRE: 2 16:42:14 -1785.703812* 0.0003 FIRE: 3 16:42:14 -1785.703813* 0.0003 FIRE: 4 16:42:14 -1785.703813* 0.0003 FIRE: 5 16:42:14 -1785.703814* 0.0002 FIRE: 6 16:42:14 -1785.703814* 0.0002 FIRE: 7 16:42:14 -1785.703814* 0.0002 FIRE: 8 16:42:14 -1785.703815* 0.0002 FIRE: 9 16:42:14 -1785.703815* 0.0001 FIRE: 10 16:42:14 -1785.703815* 0.0001 FIRE: 11 16:42:14 -1785.703815* 0.0001 FIRE: 12 16:42:14 -1785.703815* 0.0001 FIRE: 13 16:42:14 -1785.703815* 0.0001 FIRE: 14 16:42:14 -1785.703815* 0.0001 FIRE: 15 16:42:14 -1785.703815* 0.0001 FIRE: 16 16:42:14 -1785.703815* 0.0001 FIRE: 17 16:42:14 -1785.703815* 0.0001 FIRE: 18 16:42:14 -1785.703816* 0.0001 FIRE: 19 16:42:14 -1785.703816* 0.0001 FIRE: 20 16:42:14 -1785.703816* 0.0001 Optimization terminated successfully. Current function value: 0.715516 Iterations: 329 Function evaluations: 647 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.7155157596052959 Vacancy Formation Energy (unrelaxed): 0.8070399240411916 Unrelaxed Cell Volume: 8499.998917359748 Relaxed Cell Volume: 8493.822015696656 Relaxation Volume: 6.176901663091485 Relaxed Cell Vector: [20.403328751135327, -1.4422536324928936e-06, 20.40332971944572, 1.887538783073821e-06, 2.342962402801383e-06, 20.40332763223104] Unrelaxed Cell Vector: [20.408274643123153, 0.0, 20.408274643123153, 0.0, 0.0, 20.408274643123153] Relaxed Cell: [[ 2.04033288e+01 0.00000000e+00 0.00000000e+00] [-1.44225363e-06 2.04033297e+01 0.00000000e+00] [ 1.88753878e-06 2.34296240e-06 2.04033276e+01]] Unrelaxed Cell: [[20.40827464 0. 0. ] [ 0. 20.40827464 0. ] [ 0. 0. 20.40827464]] Supercell Size: 6 Unrelaxed Cell: [[24.48992957 0. 0. ] [ 0. 24.48992957 0. ] [ 0. 0. 24.48992957]] Unrelaxed Cell Vector: [24.489929571747787, 0.0, 24.489929571747787, 0.0, 0.0, 24.489929571747787] Unrelaxed Cell Energy: -3093.11884217817 Energy of Unrelaxed Cell With Vacancy: -3093.11884217817 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:26 -3088.731804* 0.2232 FIRE: 1 16:42:26 -3088.737827* 0.2147 FIRE: 2 16:42:26 -3088.748950* 0.1978 FIRE: 3 16:42:26 -3088.763471* 0.1733 FIRE: 4 16:42:26 -3088.779199* 0.1420 FIRE: 5 16:42:26 -3088.793822* 0.1052 FIRE: 6 16:42:26 -3088.805339* 0.0647 FIRE: 7 16:42:26 -3088.812490* 0.0379 FIRE: 8 16:42:26 -3088.815229* 0.0347 FIRE: 9 16:42:26 -3088.815349* 0.0343 FIRE: 10 16:42:26 -3088.815584* 0.0335 FIRE: 11 16:42:26 -3088.815920* 0.0323 FIRE: 12 16:42:26 -3088.816343* 0.0308 FIRE: 13 16:42:26 -3088.816830* 0.0290 FIRE: 14 16:42:26 -3088.817358* 0.0268 FIRE: 15 16:42:26 -3088.817904* 0.0244 FIRE: 16 16:42:26 -3088.818499* 0.0214 FIRE: 17 16:42:26 -3088.819111* 0.0178 FIRE: 18 16:42:26 -3088.819699* 0.0137 FIRE: 19 16:42:26 -3088.820214* 0.0091 FIRE: 20 16:42:26 -3088.820621* 0.0107 FIRE: 21 16:42:26 -3088.820917* 0.0137 FIRE: 22 16:42:26 -3088.821142* 0.0152 FIRE: 23 16:42:26 -3088.821349* 0.0148 FIRE: 24 16:42:26 -3088.821564* 0.0119 FIRE: 25 16:42:26 -3088.821749* 0.0090 FIRE: 26 16:42:26 -3088.821810* 0.0075 FIRE: 27 16:42:26 -3088.821825* 0.0074 FIRE: 28 16:42:26 -3088.821855* 0.0071 FIRE: 29 16:42:26 -3088.821896* 0.0068 FIRE: 30 16:42:26 -3088.821947* 0.0063 FIRE: 31 16:42:26 -3088.822003* 0.0058 FIRE: 32 16:42:26 -3088.822062* 0.0051 FIRE: 33 16:42:26 -3088.822120* 0.0044 FIRE: 34 16:42:26 -3088.822178* 0.0035 FIRE: 35 16:42:26 -3088.822232* 0.0025 FIRE: 36 16:42:26 -3088.822276* 0.0021 FIRE: 37 16:42:26 -3088.822303* 0.0019 FIRE: 38 16:42:26 -3088.822312* 0.0013 FIRE: 39 16:42:26 -3088.822312* 0.0013 FIRE: 40 16:42:26 -3088.822314* 0.0012 FIRE: 41 16:42:26 -3088.822315* 0.0012 FIRE: 42 16:42:26 -3088.822317* 0.0010 FIRE: 43 16:42:26 -3088.822320* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.715743 Iterations: 230 Function evaluations: 469 Current VFE: 0.7157426205089905 Energy of Supercell: -3093.11884217817 Unrelaxed Cell Volume: 14687.998129197658 Current Relaxed Cell Volume: 14681.824619468141 Current Relaxation Volume: 6.173509729516809 Current Cell: [[ 2.44864996e+01 0.00000000e+00 0.00000000e+00] [-1.15959272e-05 2.44864971e+01 0.00000000e+00] [ 3.88366633e-05 9.40977961e-05 2.44864972e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:40 -3088.823101* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.715743 Iterations: 199 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:53 -3088.823101* 0.0009 FIRE: 1 16:42:53 -3088.823102* 0.0008 FIRE: 2 16:42:53 -3088.823103* 0.0008 FIRE: 3 16:42:53 -3088.823106* 0.0007 FIRE: 4 16:42:53 -3088.823108* 0.0006 FIRE: 5 16:42:53 -3088.823110* 0.0005 FIRE: 6 16:42:53 -3088.823112* 0.0004 FIRE: 7 16:42:53 -3088.823114* 0.0002 FIRE: 8 16:42:53 -3088.823115* 0.0003 FIRE: 9 16:42:53 -3088.823115* 0.0004 FIRE: 10 16:42:53 -3088.823116* 0.0005 FIRE: 11 16:42:53 -3088.823116* 0.0005 FIRE: 12 16:42:53 -3088.823116* 0.0004 FIRE: 13 16:42:53 -3088.823116* 0.0004 FIRE: 14 16:42:53 -3088.823116* 0.0004 FIRE: 15 16:42:53 -3088.823116* 0.0003 FIRE: 16 16:42:53 -3088.823117* 0.0003 FIRE: 17 16:42:53 -3088.823117* 0.0002 FIRE: 18 16:42:53 -3088.823117* 0.0001 FIRE: 19 16:42:53 -3088.823117* 0.0001 FIRE: 20 16:42:53 -3088.823118* 0.0001 Optimization terminated successfully. Current function value: 0.715726 Iterations: 284 Function evaluations: 574 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.7157259580421851 Vacancy Formation Energy (unrelaxed): 0.8070399240564257 Unrelaxed Cell Volume: 14687.998129197658 Relaxed Cell Volume: 14681.824619468141 Relaxation Volume: 6.173509729516809 Relaxed Cell Vector: [24.486496446629044, -2.105513186535166e-05, 24.486498181620675, 3.845795063000077e-06, 4.824533901901823e-07, 24.4864984889222] Unrelaxed Cell Vector: [24.489929571747787, 0.0, 24.489929571747787, 0.0, 0.0, 24.489929571747787] Relaxed Cell: [[ 2.44864964e+01 0.00000000e+00 0.00000000e+00] [-2.10551319e-05 2.44864982e+01 0.00000000e+00] [ 3.84579506e-06 4.82453390e-07 2.44864985e+01]] Unrelaxed Cell: [[24.48992957 0. 0. ] [ 0. 24.48992957 0. ] [ 0. 0. 24.48992957]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.807039924050514, 0.8070399240411916, 0.8070399240564257] Formation Energy By Size: [0.7150644417462217, 0.7155157596052959, 0.7157259580421851] Relaxation Volume By Size: [6.181048818085401, 6.176901663091485, 6.173509729516809] [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: [0.80703992 0.80703992] Fitting Results: (array([8.07039924e-01, 1.22259239e-09]), 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: [0.71506444 0.71551576] Fitting Results: (array([ 0.71598927, -0.05918923]), 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: [6.18104882 6.17690166] Fitting Results: (array([6.17255055, 0.54388918]), 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: [0.80703992 0.80703992] Fitting Results: (array([ 8.07039924e-01, -4.52001840e-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: [0.71551576 0.71572596] Fitting Results: (array([ 0.71601469, -0.06236657]), 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: [6.17690166 6.17350973] Fitting Results: (array([6.16885048, 1.00639787]), 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: [0.80703992 0.80703992 0.80703992] Fitting Results: (array([ 8.07039924e-01, -2.37730778e-10]), array([1.14389748e-22]), 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: [0.71506444 0.71551576 0.71572596] Fitting Results: (array([ 0.71600045, -0.05999722]), array([3.50186983e-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: [6.18104882 6.17690166 6.17350973] Fitting Results: (array([6.17092322, 0.66150419]), array([7.42013722e-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: [0.80703992 0.80703992 0.80703992] Fitting Results: (array([ 8.07039924e-01, -2.94259252e-08, 1.01331157e-07]), 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: [0.71506444 0.71551576 0.71572596] Fitting Results: (array([ 0.71603523, -0.07614689, 0.05606598]), 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: [6.18104882 6.17690166 6.17350973] Fitting Results: (array([ 6.16586102, 3.01232565, -8.16122626]), 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: [0.80703992 0.80703992 0.80703992] Fitting Results: (array([ 8.07039924e-01, -1.56434177e-08, 1.95873754e-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: [0.71506444 0.71551576 0.71572596] Fitting Results: (array([ 0.71602925, -0.0685211 , 0.10837589]), 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: [6.18104882 6.17690166 6.17350973] Fitting Results: (array([ 6.16673164, 1.90228047, -15.77570086]), 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: [0.80703992 0.80703992 0.80703992] Fitting Results: (array([ 8.07039924e-01, -1.11161041e-08, 5.22273056e-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: [0.71506444 0.71551576 0.71572596] Fitting Results: (array([ 0.71602539, -0.06601616, 0.28897087]), 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: [6.18104882 6.17690166 6.17350973] Fitting Results: (array([ 6.16729256, 1.53764997, -42.06394862]), 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: [[0.8070399240314103, 0.8070399240773516], [0.807039924051616], [0.8070399241144698], [0.8070399241036599], [0.8070399240966949]] Formation Energy Fits By Size: [[0.7159892734246521, 0.7160146921587914], [0.7160004528639138], [0.7160352291492877], [0.7160292481396807], [0.7160253947836916]] Relaxation Volume Fits By Size: [[6.172550549655242, 6.168850480101047], [6.17092321830906], [6.165861019931428], [6.166731643599344], [6.16729255607822]] [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" 0.8070399240773516 "source-unit" "eV" "source-std-uncert-value" 1.666246680546961e-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" 4.081654928624631 "source-unit" "angstrom" } "host-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "host-c" { "source-value" 4.081654928624631 "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" 3.579998659929092 "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" 4.081654928624631 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.081654928624631 "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" 0.7160146921587914 "source-unit" "eV" "source-std-uncert-value" 2.6446280999179993e-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" 4.081654928624631 "source-unit" "angstrom" } "host-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "host-c" { "source-value" 4.081654928624631 "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" 3.579998659929092 "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" 4.081654928624631 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.081654928624631 "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" 6.168850480101047 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003027500094657969 } "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" 4.081654928624631 "source-unit" "angstrom" } "host-b" { "source-value" 4.081654928624631 "source-unit" "angstrom" } "host-c" { "source-value" 4.081654928624631 "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" ] } } ]