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: Pb fcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_004 [4.956557989120483] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[19.82623196 0. 0. ] [ 0. 19.82623196 0. ] [ 0. 0. 19.82623196]] Unrelaxed Cell Vector: [19.826231956481934, 0.0, 19.826231956481934, 0.0, 0.0, 19.826231956481934] Unrelaxed Cell Energy: -491.108008222868 Energy of Unrelaxed Cell With Vacancy: -491.108008222868 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:08 -487.271227* 0.2258 FIRE: 1 13:40:08 -487.278032* 0.2143 FIRE: 2 13:40:08 -487.290209* 0.1920 FIRE: 3 13:40:08 -487.305244* 0.1602 FIRE: 4 13:40:08 -487.320161* 0.1207 FIRE: 5 13:40:08 -487.332264* 0.0761 FIRE: 6 13:40:08 -487.339864* 0.0380 FIRE: 7 13:40:08 -487.342876* 0.0414 FIRE: 8 13:40:08 -487.342619* 0.0508 FIRE: 9 13:40:08 -487.342894* 0.0496 FIRE: 10 13:40:08 -487.343423* 0.0473 FIRE: 11 13:40:08 -487.344163* 0.0439 FIRE: 12 13:40:08 -487.345059* 0.0394 FIRE: 13 13:40:08 -487.346043* 0.0341 FIRE: 14 13:40:08 -487.347040* 0.0279 FIRE: 15 13:40:08 -487.347981* 0.0215 FIRE: 16 13:40:08 -487.348881* 0.0168 FIRE: 17 13:40:08 -487.349633* 0.0114 FIRE: 18 13:40:08 -487.350133* 0.0102 FIRE: 19 13:40:08 -487.350341* 0.0156 FIRE: 20 13:40:08 -487.350332* 0.0235 FIRE: 21 13:40:08 -487.350357* 0.0232 FIRE: 22 13:40:08 -487.350405* 0.0227 FIRE: 23 13:40:08 -487.350474* 0.0219 FIRE: 24 13:40:08 -487.350560* 0.0208 FIRE: 25 13:40:08 -487.350660* 0.0195 FIRE: 26 13:40:08 -487.350769* 0.0179 FIRE: 27 13:40:08 -487.350880* 0.0162 FIRE: 28 13:40:08 -487.351001* 0.0141 FIRE: 29 13:40:08 -487.351125* 0.0116 FIRE: 30 13:40:08 -487.351243* 0.0087 FIRE: 31 13:40:08 -487.351343* 0.0054 FIRE: 32 13:40:08 -487.351420* 0.0049 FIRE: 33 13:40:08 -487.351473* 0.0062 FIRE: 34 13:40:08 -487.351517* 0.0071 FIRE: 35 13:40:08 -487.351568* 0.0073 FIRE: 36 13:40:08 -487.351642* 0.0074 FIRE: 37 13:40:08 -487.351737* 0.0070 FIRE: 38 13:40:08 -487.351828* 0.0053 FIRE: 39 13:40:08 -487.351868* 0.0022 FIRE: 40 13:40:08 -487.351869* 0.0021 FIRE: 41 13:40:08 -487.351871* 0.0021 FIRE: 42 13:40:08 -487.351875* 0.0019 FIRE: 43 13:40:08 -487.351879* 0.0018 FIRE: 44 13:40:08 -487.351883* 0.0016 FIRE: 45 13:40:08 -487.351888* 0.0014 FIRE: 46 13:40:08 -487.351891* 0.0011 FIRE: 47 13:40:08 -487.351895* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837561 Iterations: 349 Function evaluations: 637 Current VFE: 1.8375608144343687 Energy of Supercell: -491.108008222868 Unrelaxed Cell Volume: 7793.284820771271 Current Relaxed Cell Volume: 7790.203753541782 Current Relaxation Volume: 3.0810672294892356 Current Cell: [[ 1.98236193e+01 0.00000000e+00 0.00000000e+00] [-4.42567505e-07 1.98236189e+01 0.00000000e+00] [ 3.86819290e-07 -1.99863360e-08 1.98236184e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:11 -487.352057* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837561 Iterations: 124 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:12 -487.352057* 0.0010 FIRE: 1 13:40:12 -487.352057* 0.0009 FIRE: 2 13:40:12 -487.352058* 0.0009 FIRE: 3 13:40:12 -487.352059* 0.0008 FIRE: 4 13:40:12 -487.352061* 0.0008 FIRE: 5 13:40:12 -487.352062* 0.0007 FIRE: 6 13:40:12 -487.352064* 0.0006 FIRE: 7 13:40:12 -487.352065* 0.0005 FIRE: 8 13:40:12 -487.352067* 0.0004 FIRE: 9 13:40:12 -487.352068* 0.0002 FIRE: 10 13:40:12 -487.352069* 0.0002 FIRE: 11 13:40:12 -487.352069* 0.0002 FIRE: 12 13:40:12 -487.352069* 0.0002 FIRE: 13 13:40:12 -487.352069* 0.0002 FIRE: 14 13:40:12 -487.352069* 0.0002 FIRE: 15 13:40:12 -487.352069* 0.0002 FIRE: 16 13:40:12 -487.352069* 0.0002 FIRE: 17 13:40:12 -487.352069* 0.0001 FIRE: 18 13:40:12 -487.352069* 0.0001 FIRE: 19 13:40:12 -487.352069* 0.0001 FIRE: 20 13:40:12 -487.352069* 0.0001 Optimization terminated successfully. Current function value: 1.837548 Iterations: 189 Function evaluations: 440 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8375480820629377 Vacancy Formation Energy (unrelaxed): 1.9183906571207672 Unrelaxed Cell Volume: 7793.284820771271 Relaxed Cell Volume: 7790.203753541782 Relaxation Volume: 3.0810672294892356 Relaxed Cell Vector: [19.82362157592255, -4.575192548713894e-07, 19.82362151939348, 3.886920280232827e-07, -2.0430464406981557e-08, 19.82362144448907] Unrelaxed Cell Vector: [19.826231956481934, 0.0, 19.826231956481934, 0.0, 0.0, 19.826231956481934] Relaxed Cell: [[ 1.98236216e+01 0.00000000e+00 0.00000000e+00] [-4.57519255e-07 1.98236215e+01 0.00000000e+00] [ 3.88692028e-07 -2.04304644e-08 1.98236214e+01]] Unrelaxed Cell: [[19.82623196 0. 0. ] [ 0. 19.82623196 0. ] [ 0. 0. 19.82623196]] Supercell Size: 5 Unrelaxed Cell: [[24.78278995 0. 0. ] [ 0. 24.78278995 0. ] [ 0. 0. 24.78278995]] Unrelaxed Cell Vector: [24.782789945602417, 0.0, 24.782789945602417, 0.0, 0.0, 24.782789945602417] Unrelaxed Cell Energy: -959.195328560306 Energy of Unrelaxed Cell With Vacancy: -959.195328560306 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:14 -955.358547* 0.2258 FIRE: 1 13:40:14 -955.365353* 0.2143 FIRE: 2 13:40:14 -955.377529* 0.1920 FIRE: 3 13:40:14 -955.392564* 0.1602 FIRE: 4 13:40:14 -955.407480* 0.1207 FIRE: 5 13:40:14 -955.419581* 0.0761 FIRE: 6 13:40:14 -955.427176* 0.0381 FIRE: 7 13:40:14 -955.430185* 0.0414 FIRE: 8 13:40:14 -955.429932* 0.0508 FIRE: 9 13:40:14 -955.430209* 0.0496 FIRE: 10 13:40:14 -955.430739* 0.0473 FIRE: 11 13:40:14 -955.431483* 0.0439 FIRE: 12 13:40:14 -955.432384* 0.0394 FIRE: 13 13:40:14 -955.433372* 0.0341 FIRE: 14 13:40:14 -955.434374* 0.0279 FIRE: 15 13:40:14 -955.435320* 0.0216 FIRE: 16 13:40:14 -955.436223* 0.0168 FIRE: 17 13:40:14 -955.436977* 0.0114 FIRE: 18 13:40:14 -955.437475* 0.0102 FIRE: 19 13:40:14 -955.437673* 0.0157 FIRE: 20 13:40:14 -955.437686* 0.0155 FIRE: 21 13:40:14 -955.437711* 0.0153 FIRE: 22 13:40:14 -955.437749* 0.0149 FIRE: 23 13:40:14 -955.437797* 0.0143 FIRE: 24 13:40:14 -955.437854* 0.0137 FIRE: 25 13:40:14 -955.437918* 0.0129 FIRE: 26 13:40:14 -955.437989* 0.0120 FIRE: 27 13:40:14 -955.438071* 0.0109 FIRE: 28 13:40:14 -955.438164* 0.0096 FIRE: 29 13:40:14 -955.438268* 0.0081 FIRE: 30 13:40:14 -955.438379* 0.0064 FIRE: 31 13:40:14 -955.438494* 0.0052 FIRE: 32 13:40:14 -955.438613* 0.0052 FIRE: 33 13:40:14 -955.438736* 0.0057 FIRE: 34 13:40:14 -955.438866* 0.0060 FIRE: 35 13:40:14 -955.439007* 0.0058 FIRE: 36 13:40:14 -955.439157* 0.0050 FIRE: 37 13:40:14 -955.439305* 0.0035 FIRE: 38 13:40:14 -955.439425* 0.0022 FIRE: 39 13:40:14 -955.439488* 0.0017 FIRE: 40 13:40:14 -955.439494* 0.0030 FIRE: 41 13:40:14 -955.439498* 0.0029 FIRE: 42 13:40:14 -955.439504* 0.0026 FIRE: 43 13:40:14 -955.439513* 0.0024 FIRE: 44 13:40:14 -955.439523* 0.0020 FIRE: 45 13:40:14 -955.439532* 0.0016 FIRE: 46 13:40:14 -955.439541* 0.0011 FIRE: 47 13:40:14 -955.439547* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837307 Iterations: 438 Function evaluations: 771 Current VFE: 1.8373069251202878 Energy of Supercell: -959.195328560306 Unrelaxed Cell Volume: 15221.2594155689 Current Relaxed Cell Volume: 15218.170605009453 Current Relaxation Volume: 3.0888105594476656 Current Cell: [[ 2.47811136e+01 0.00000000e+00 0.00000000e+00] [ 5.27557358e-07 2.47811135e+01 0.00000000e+00] [-2.86674492e-07 -8.93480751e-08 2.47811133e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:20 -955.439631* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837307 Iterations: 106 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:22 -955.439631* 0.0009 FIRE: 1 13:40:22 -955.439632* 0.0009 FIRE: 2 13:40:22 -955.439634* 0.0008 FIRE: 3 13:40:22 -955.439637* 0.0008 FIRE: 4 13:40:22 -955.439640* 0.0007 FIRE: 5 13:40:22 -955.439644* 0.0006 FIRE: 6 13:40:22 -955.439648* 0.0006 FIRE: 7 13:40:22 -955.439652* 0.0005 FIRE: 8 13:40:22 -955.439657* 0.0004 FIRE: 9 13:40:22 -955.439661* 0.0003 FIRE: 10 13:40:22 -955.439664* 0.0002 FIRE: 11 13:40:22 -955.439666* 0.0003 FIRE: 12 13:40:22 -955.439668* 0.0004 FIRE: 13 13:40:22 -955.439668* 0.0004 FIRE: 14 13:40:22 -955.439668* 0.0004 FIRE: 15 13:40:22 -955.439668* 0.0004 FIRE: 16 13:40:22 -955.439669* 0.0004 FIRE: 17 13:40:22 -955.439669* 0.0003 FIRE: 18 13:40:22 -955.439669* 0.0003 FIRE: 19 13:40:22 -955.439670* 0.0003 FIRE: 20 13:40:22 -955.439670* 0.0002 Optimization terminated successfully. Current function value: 1.837268 Iterations: 180 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8372678914482776 Vacancy Formation Energy (unrelaxed): 1.9183906571204261 Unrelaxed Cell Volume: 15221.2594155689 Relaxed Cell Volume: 15218.170605009453 Relaxation Volume: 3.0888105594476656 Relaxed Cell Vector: [24.781118285993855, 5.382840912107896e-07, 24.781117798610254, -2.9076044767116797e-07, -8.828075896413646e-08, 24.781118627002787] Unrelaxed Cell Vector: [24.782789945602417, 0.0, 24.782789945602417, 0.0, 0.0, 24.782789945602417] Relaxed Cell: [[ 2.47811183e+01 0.00000000e+00 0.00000000e+00] [ 5.38284091e-07 2.47811178e+01 0.00000000e+00] [-2.90760448e-07 -8.82807590e-08 2.47811186e+01]] Unrelaxed Cell: [[24.78278995 0. 0. ] [ 0. 24.78278995 0. ] [ 0. 0. 24.78278995]] Supercell Size: 6 Unrelaxed Cell: [[29.73934793 0. 0. ] [ 0. 29.73934793 0. ] [ 0. 0. 29.73934793]] Unrelaxed Cell Vector: [29.7393479347229, 0.0, 29.7393479347229, 0.0, 0.0, 29.7393479347229] Unrelaxed Cell Energy: -1657.489527751884 Energy of Unrelaxed Cell With Vacancy: -1657.489527751884 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:26 -1653.652746* 0.2258 FIRE: 1 13:40:26 -1653.659552* 0.2143 FIRE: 2 13:40:26 -1653.671729* 0.1920 FIRE: 3 13:40:26 -1653.686763* 0.1602 FIRE: 4 13:40:26 -1653.701679* 0.1207 FIRE: 5 13:40:26 -1653.713780* 0.0761 FIRE: 6 13:40:26 -1653.721375* 0.0381 FIRE: 7 13:40:26 -1653.724384* 0.0414 FIRE: 8 13:40:26 -1653.724131* 0.0508 FIRE: 9 13:40:26 -1653.724407* 0.0496 FIRE: 10 13:40:26 -1653.724937* 0.0473 FIRE: 11 13:40:26 -1653.725681* 0.0439 FIRE: 12 13:40:26 -1653.726581* 0.0394 FIRE: 13 13:40:26 -1653.727569* 0.0341 FIRE: 14 13:40:26 -1653.728571* 0.0279 FIRE: 15 13:40:26 -1653.729516* 0.0216 FIRE: 16 13:40:26 -1653.730420* 0.0168 FIRE: 17 13:40:26 -1653.731174* 0.0114 FIRE: 18 13:40:26 -1653.731672* 0.0102 FIRE: 19 13:40:26 -1653.731872* 0.0157 FIRE: 20 13:40:26 -1653.731885* 0.0155 FIRE: 21 13:40:26 -1653.731911* 0.0153 FIRE: 22 13:40:26 -1653.731948* 0.0149 FIRE: 23 13:40:26 -1653.731997* 0.0143 FIRE: 24 13:40:26 -1653.732054* 0.0137 FIRE: 25 13:40:26 -1653.732119* 0.0129 FIRE: 26 13:40:26 -1653.732189* 0.0120 FIRE: 27 13:40:26 -1653.732272* 0.0109 FIRE: 28 13:40:26 -1653.732366* 0.0096 FIRE: 29 13:40:26 -1653.732469* 0.0081 FIRE: 30 13:40:26 -1653.732580* 0.0064 FIRE: 31 13:40:26 -1653.732696* 0.0052 FIRE: 32 13:40:26 -1653.732814* 0.0053 FIRE: 33 13:40:26 -1653.732935* 0.0057 FIRE: 34 13:40:26 -1653.733064* 0.0060 FIRE: 35 13:40:26 -1653.733203* 0.0058 FIRE: 36 13:40:26 -1653.733352* 0.0050 FIRE: 37 13:40:26 -1653.733501* 0.0035 FIRE: 38 13:40:26 -1653.733626* 0.0018 FIRE: 39 13:40:26 -1653.733701* 0.0014 FIRE: 40 13:40:26 -1653.733725* 0.0030 FIRE: 41 13:40:26 -1653.733729* 0.0029 FIRE: 42 13:40:26 -1653.733737* 0.0027 FIRE: 43 13:40:26 -1653.733747* 0.0024 FIRE: 44 13:40:26 -1653.733759* 0.0020 FIRE: 45 13:40:26 -1653.733771* 0.0016 FIRE: 46 13:40:26 -1653.733783* 0.0011 FIRE: 47 13:40:26 -1653.733794* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837295 Iterations: 363 Function evaluations: 660 Current VFE: 1.8372952357490249 Energy of Supercell: -1657.489527751884 Unrelaxed Cell Volume: 26302.336270103035 Current Relaxed Cell Volume: 26299.25206867113 Current Relaxation Volume: 3.084201431905967 Current Cell: [[ 2.97381857e+01 0.00000000e+00 0.00000000e+00] [ 9.19112585e-07 2.97381852e+01 0.00000000e+00] [-1.18918950e-06 -6.40087939e-07 2.97381856e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:35 -1653.733842* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.837295 Iterations: 117 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:39 -1653.733842* 0.0009 FIRE: 1 13:40:39 -1653.733844* 0.0009 FIRE: 2 13:40:39 -1653.733847* 0.0008 FIRE: 3 13:40:39 -1653.733852* 0.0008 FIRE: 4 13:40:39 -1653.733858* 0.0008 FIRE: 5 13:40:39 -1653.733865* 0.0008 FIRE: 6 13:40:39 -1653.733873* 0.0007 FIRE: 7 13:40:39 -1653.733880* 0.0007 FIRE: 8 13:40:39 -1653.733889* 0.0006 FIRE: 9 13:40:39 -1653.733898* 0.0005 FIRE: 10 13:40:39 -1653.733906* 0.0004 FIRE: 11 13:40:39 -1653.733913* 0.0003 FIRE: 12 13:40:39 -1653.733919* 0.0005 FIRE: 13 13:40:39 -1653.733924* 0.0005 FIRE: 14 13:40:39 -1653.733927* 0.0005 FIRE: 15 13:40:39 -1653.733929* 0.0004 FIRE: 16 13:40:39 -1653.733930* 0.0003 FIRE: 17 13:40:39 -1653.733930* 0.0003 FIRE: 18 13:40:39 -1653.733931* 0.0003 FIRE: 19 13:40:39 -1653.733931* 0.0003 FIRE: 20 13:40:39 -1653.733932* 0.0003 Optimization terminated successfully. Current function value: 1.837205 Iterations: 174 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8372052066047218 Vacancy Formation Energy (unrelaxed): 1.918390657119744 Unrelaxed Cell Volume: 26302.336270103035 Relaxed Cell Volume: 26299.25206867113 Relaxation Volume: 3.084201431905967 Relaxed Cell Vector: [29.738185638294993, 9.632653119175008e-07, 29.73818519362279, -1.1901725546215174e-06, -6.407255487979946e-07, 29.73818556716566] Unrelaxed Cell Vector: [29.7393479347229, 0.0, 29.7393479347229, 0.0, 0.0, 29.7393479347229] Relaxed Cell: [[ 2.97381856e+01 0.00000000e+00 0.00000000e+00] [ 9.63265312e-07 2.97381852e+01 0.00000000e+00] [-1.19017255e-06 -6.40725549e-07 2.97381856e+01]] Unrelaxed Cell: [[29.73934793 0. 0. ] [ 0. 29.73934793 0. ] [ 0. 0. 29.73934793]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.9183906571207672, 1.9183906571204261, 1.918390657119744] Formation Energy By Size: [1.8375480820629377, 1.8372678914482776, 1.8372052066047218] Relaxation Volume By Size: [3.0810672294892356, 3.0888105594476656, 3.084201431905967] [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: [1.91839066 1.91839066] Fitting Results: (array([1.91839066e+00, 4.46832832e-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: [1.83754808 1.83726789] Fitting Results: (array([1.83697392, 0.03674631]), 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: [3.08106723 3.08881056] Fitting Results: (array([ 3.09693471, -1.01551868]), 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: [1.91839066 1.91839066] Fitting Results: (array([1.91839066e+00, 2.02365940e-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: [1.83726789 1.83720521] Fitting Results: (array([1.8371191, 0.0185988]), 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: [3.08881056 3.08420143] Fitting Results: (array([3.07787021, 1.36754334]), 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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([1.91839066e+00, 8.47981052e-11]), array([8.62537812e-26]), 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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([1.83703777, 0.03213144]), array([1.14236856e-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: [3.08106723 3.08881056 3.08420143] Fitting Results: (array([ 3.08854993, -0.40951093]), array([1.96989385e-05]), 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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([ 1.91839066e+00, 8.86296681e-10, -2.78252145e-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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([ 1.8372364 , -0.06010803, 0.32022304]), 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: [3.08106723 3.08881056 3.08420143] Fitting Results: (array([ 3.06246711, 11.70302535, -42.05047079]), 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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([ 1.91839066e+00, 5.07833400e-10, -5.37863119e-09]), 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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([ 1.83720224, -0.01655306, 0.61899311]), 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: [3.08106723 3.08881056 3.08420143] Fitting Results: (array([ 3.06695297, 5.98355125, -81.28382023]), 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: [1.91839066 1.91839066 1.91839066] Fitting Results: (array([ 1.91839066e+00, 3.83514779e-10, -1.43414526e-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: [1.83754808 1.83726789 1.83720521] Fitting Results: (array([ 1.83718023, -0.002246 , 1.65046831]), 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: [3.08106723 3.08881056 3.08420143] Fitting Results: (array([ 3.06984306, 4.10480363, -216.73321947]), 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: [[1.9183906571200677, 1.9183906571188076], [1.918390657119513], [1.9183906571177884], [1.918390657118085], [1.9183906571182754]] Formation Energy Fits By Size: [[1.8369739209673215, 1.837119101050387], [1.837037772767012], [1.8372363988658431], [1.8372022380981676], [1.8371802295064135]] Relaxation Volume Fits By Size: [[3.0969347089122463, 3.0778702127552844], [3.088549933507088], [3.0624671098999876], [3.066952971943401], [3.069843056478665]] [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" 1.9183906571188076 "source-unit" "eV" "source-std-uncert-value" 9.00291443031165e-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" 4.956557989120483 "source-unit" "angstrom" } "host-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "host-c" { "source-value" 4.956557989120483 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.9183906571206624 "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" 4.956557989120483 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.956557989120483 "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" [ "Pb" ] } } { "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" 1.837119101050387 "source-unit" "eV" "source-std-uncert-value" 0.00014786488540134376 } "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" 4.956557989120483 "source-unit" "angstrom" } "host-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "host-c" { "source-value" 4.956557989120483 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.9183906571206624 "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" 4.956557989120483 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.956557989120483 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.0778702127552844 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015403153644629788 } "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" 4.956557989120483 "source-unit" "angstrom" } "host-b" { "source-value" 4.956557989120483 "source-unit" "angstrom" } "host-c" { "source-value" 4.956557989120483 "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" [ "Pb" ] } } ]