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_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 [4.210718545317654] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.84287418 0. 0. ] [ 0. 16.84287418 0. ] [ 0. 0. 16.84287418]] Unrelaxed Cell Vector: [16.842874181270616, 0.0, 16.842874181270616, 0.0, 0.0, 16.842874181270616] Unrelaxed Cell Energy: -953.9279894327007 Energy of Unrelaxed Cell With Vacancy: -953.9279894327007 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:34 -949.660136* 0.1357 FIRE: 1 16:41:34 -949.662390* 0.1327 FIRE: 2 16:41:34 -949.666691* 0.1268 FIRE: 3 16:41:34 -949.672647* 0.1181 FIRE: 4 16:41:34 -949.679724* 0.1068 FIRE: 5 16:41:34 -949.687303* 0.0932 FIRE: 6 16:41:34 -949.694744* 0.0777 FIRE: 7 16:41:34 -949.701457* 0.0605 FIRE: 8 16:41:34 -949.707452* 0.0402 FIRE: 9 16:41:34 -949.711869* 0.0197 FIRE: 10 16:41:34 -949.713997* 0.0206 FIRE: 11 16:41:34 -949.713764* 0.0297 FIRE: 12 16:41:34 -949.713892* 0.0292 FIRE: 13 16:41:34 -949.714140* 0.0281 FIRE: 14 16:41:34 -949.714493* 0.0266 FIRE: 15 16:41:34 -949.714929* 0.0246 FIRE: 16 16:41:34 -949.715423* 0.0221 FIRE: 17 16:41:34 -949.715944* 0.0193 FIRE: 18 16:41:34 -949.716462* 0.0161 FIRE: 19 16:41:34 -949.716997* 0.0123 FIRE: 20 16:41:34 -949.717499* 0.0078 FIRE: 21 16:41:34 -949.717908* 0.0054 FIRE: 22 16:41:34 -949.718160* 0.0046 FIRE: 23 16:41:34 -949.718228* 0.0082 FIRE: 24 16:41:34 -949.718234* 0.0081 FIRE: 25 16:41:34 -949.718247* 0.0080 FIRE: 26 16:41:34 -949.718265* 0.0077 FIRE: 27 16:41:34 -949.718288* 0.0074 FIRE: 28 16:41:34 -949.718315* 0.0071 FIRE: 29 16:41:34 -949.718346* 0.0066 FIRE: 30 16:41:34 -949.718379* 0.0062 FIRE: 31 16:41:34 -949.718418* 0.0056 FIRE: 32 16:41:34 -949.718461* 0.0048 FIRE: 33 16:41:34 -949.718507* 0.0040 FIRE: 34 16:41:34 -949.718554* 0.0030 FIRE: 35 16:41:34 -949.718600* 0.0020 FIRE: 36 16:41:34 -949.718642* 0.0022 FIRE: 37 16:41:34 -949.718679* 0.0025 FIRE: 38 16:41:34 -949.718713* 0.0027 FIRE: 39 16:41:34 -949.718745* 0.0025 FIRE: 40 16:41:34 -949.718776* 0.0023 FIRE: 41 16:41:34 -949.718802* 0.0022 FIRE: 42 16:41:34 -949.718813* 0.0015 FIRE: 43 16:41:34 -949.718813* 0.0014 FIRE: 44 16:41:34 -949.718814* 0.0014 FIRE: 45 16:41:34 -949.718815* 0.0013 FIRE: 46 16:41:34 -949.718817* 0.0012 FIRE: 47 16:41:34 -949.718818* 0.0010 FIRE: 48 16:41:34 -949.718819* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481304 Iterations: 185 Function evaluations: 400 Current VFE: 0.4813035351678536 Energy of Supercell: -953.9279894327007 Unrelaxed Cell Volume: 4778.027150625725 Current Relaxed Cell Volume: 4770.1152813353565 Current Relaxation Volume: 7.911869290368486 Current Cell: [[ 1.68335719e+01 0.00000000e+00 0.00000000e+00] [-4.10979681e-05 1.68335732e+01 0.00000000e+00] [ 1.19445472e-04 3.42610374e-05 1.68335721e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:36 -949.720405* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481304 Iterations: 238 Function evaluations: 466 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:39 -949.720405* 0.0007 FIRE: 1 16:41:39 -949.720405* 0.0007 FIRE: 2 16:41:39 -949.720405* 0.0006 FIRE: 3 16:41:39 -949.720406* 0.0006 FIRE: 4 16:41:39 -949.720406* 0.0005 FIRE: 5 16:41:39 -949.720407* 0.0005 FIRE: 6 16:41:39 -949.720407* 0.0004 FIRE: 7 16:41:39 -949.720408* 0.0003 FIRE: 8 16:41:39 -949.720408* 0.0002 FIRE: 9 16:41:39 -949.720409* 0.0002 FIRE: 10 16:41:39 -949.720409* 0.0002 FIRE: 11 16:41:39 -949.720409* 0.0002 FIRE: 12 16:41:39 -949.720409* 0.0002 FIRE: 13 16:41:39 -949.720409* 0.0002 FIRE: 14 16:41:39 -949.720409* 0.0002 FIRE: 15 16:41:39 -949.720409* 0.0002 FIRE: 16 16:41:39 -949.720409* 0.0002 FIRE: 17 16:41:39 -949.720409* 0.0001 FIRE: 18 16:41:39 -949.720409* 0.0001 FIRE: 19 16:41:39 -949.720409* 0.0001 FIRE: 20 16:41:39 -949.720409* 0.0001 Optimization terminated successfully. Current function value: 0.481299 Iterations: 288 Function evaluations: 601 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.48129875478048234 Vacancy Formation Energy (unrelaxed): 0.5415722786599417 Unrelaxed Cell Volume: 4778.027150625725 Relaxed Cell Volume: 4770.1152813353565 Relaxation Volume: 7.911869290368486 Relaxed Cell Vector: [16.833568570389744, 8.982802787115006e-06, 16.833566964340076, -4.341314699587143e-07, 3.4936400576016875e-05, 16.833572889517924] Unrelaxed Cell Vector: [16.842874181270616, 0.0, 16.842874181270616, 0.0, 0.0, 16.842874181270616] Relaxed Cell: [[ 1.68335686e+01 0.00000000e+00 0.00000000e+00] [ 8.98280279e-06 1.68335670e+01 0.00000000e+00] [-4.34131470e-07 3.49364006e-05 1.68335729e+01]] Unrelaxed Cell: [[16.84287418 0. 0. ] [ 0. 16.84287418 0. ] [ 0. 0. 16.84287418]] Supercell Size: 5 Unrelaxed Cell: [[21.05359273 0. 0. ] [ 0. 21.05359273 0. ] [ 0. 0. 21.05359273]] Unrelaxed Cell Vector: [21.05359272658827, 0.0, 21.05359272658827, 0.0, 0.0, 21.05359272658827] Unrelaxed Cell Energy: -1863.1406043620686 Energy of Unrelaxed Cell With Vacancy: -1863.1406043620686 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:42 -1858.872751* 0.1357 FIRE: 1 16:41:42 -1858.875005* 0.1327 FIRE: 2 16:41:42 -1858.879306* 0.1268 FIRE: 3 16:41:42 -1858.885263* 0.1181 FIRE: 4 16:41:42 -1858.892341* 0.1068 FIRE: 5 16:41:42 -1858.899920* 0.0932 FIRE: 6 16:41:42 -1858.907364* 0.0777 FIRE: 7 16:41:42 -1858.914080* 0.0605 FIRE: 8 16:41:42 -1858.920080* 0.0402 FIRE: 9 16:41:42 -1858.924506* 0.0198 FIRE: 10 16:41:42 -1858.926652* 0.0207 FIRE: 11 16:41:42 -1858.926452* 0.0296 FIRE: 12 16:41:42 -1858.926581* 0.0291 FIRE: 13 16:41:42 -1858.926832* 0.0281 FIRE: 14 16:41:42 -1858.927190* 0.0265 FIRE: 15 16:41:42 -1858.927632* 0.0245 FIRE: 16 16:41:42 -1858.928134* 0.0221 FIRE: 17 16:41:42 -1858.928665* 0.0193 FIRE: 18 16:41:42 -1858.929194* 0.0161 FIRE: 19 16:41:42 -1858.929744* 0.0122 FIRE: 20 16:41:42 -1858.930266* 0.0080 FIRE: 21 16:41:42 -1858.930701* 0.0056 FIRE: 22 16:41:42 -1858.930987* 0.0046 FIRE: 23 16:41:42 -1858.931099* 0.0082 FIRE: 24 16:41:42 -1858.931106* 0.0081 FIRE: 25 16:41:42 -1858.931120* 0.0080 FIRE: 26 16:41:42 -1858.931141* 0.0078 FIRE: 27 16:41:42 -1858.931167* 0.0075 FIRE: 28 16:41:42 -1858.931198* 0.0071 FIRE: 29 16:41:42 -1858.931234* 0.0067 FIRE: 30 16:41:42 -1858.931273* 0.0062 FIRE: 31 16:41:42 -1858.931319* 0.0056 FIRE: 32 16:41:42 -1858.931370* 0.0049 FIRE: 33 16:41:42 -1858.931428* 0.0041 FIRE: 34 16:41:42 -1858.931489* 0.0032 FIRE: 35 16:41:42 -1858.931552* 0.0021 FIRE: 36 16:41:42 -1858.931615* 0.0024 FIRE: 37 16:41:42 -1858.931678* 0.0027 FIRE: 38 16:41:42 -1858.931740* 0.0029 FIRE: 39 16:41:42 -1858.931804* 0.0028 FIRE: 40 16:41:42 -1858.931869* 0.0024 FIRE: 41 16:41:42 -1858.931930* 0.0019 FIRE: 42 16:41:42 -1858.931975* 0.0012 FIRE: 43 16:41:42 -1858.931987* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481526 Iterations: 274 Function evaluations: 531 Current VFE: 0.48152597326861724 Energy of Supercell: -1863.1406043620686 Unrelaxed Cell Volume: 9332.084278565875 Current Relaxed Cell Volume: 9324.167633089697 Current Relaxation Volume: 7.916645476178019 Current Cell: [[2.10476357e+01 0.00000000e+00 0.00000000e+00] [3.08876903e-05 2.10476384e+01 0.00000000e+00] [8.40067512e-05 2.12833448e-05 2.10476387e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:46 -1858.932797* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481526 Iterations: 196 Function evaluations: 403 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:49 -1858.932797* 0.0008 FIRE: 1 16:41:49 -1858.932798* 0.0008 FIRE: 2 16:41:49 -1858.932799* 0.0008 FIRE: 3 16:41:49 -1858.932801* 0.0007 FIRE: 4 16:41:49 -1858.932803* 0.0006 FIRE: 5 16:41:49 -1858.932805* 0.0005 FIRE: 6 16:41:49 -1858.932807* 0.0005 FIRE: 7 16:41:49 -1858.932809* 0.0004 FIRE: 8 16:41:49 -1858.932811* 0.0003 FIRE: 9 16:41:49 -1858.932813* 0.0003 FIRE: 10 16:41:49 -1858.932815* 0.0003 FIRE: 11 16:41:49 -1858.932817* 0.0003 FIRE: 12 16:41:49 -1858.932819* 0.0002 FIRE: 13 16:41:49 -1858.932819* 0.0001 FIRE: 14 16:41:49 -1858.932819* 0.0002 FIRE: 15 16:41:49 -1858.932819* 0.0002 FIRE: 16 16:41:49 -1858.932819* 0.0001 FIRE: 17 16:41:49 -1858.932819* 0.0001 FIRE: 18 16:41:49 -1858.932819* 0.0001 FIRE: 19 16:41:49 -1858.932819* 0.0001 FIRE: 20 16:41:49 -1858.932820* 0.0001 Optimization terminated successfully. Current function value: 0.481504 Iterations: 218 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.4815036055049404 Vacancy Formation Energy (unrelaxed): 0.5415722786842707 Unrelaxed Cell Volume: 9332.084278565875 Relaxed Cell Volume: 9324.167633089697 Relaxation Volume: 7.916645476178019 Relaxed Cell Vector: [21.047637857042613, 2.9405112886731108e-05, 21.047640460210676, 6.922963911715929e-06, 3.409863637776988e-05, 21.04763470439918] Unrelaxed Cell Vector: [21.05359272658827, 0.0, 21.05359272658827, 0.0, 0.0, 21.05359272658827] Relaxed Cell: [[2.10476379e+01 0.00000000e+00 0.00000000e+00] [2.94051129e-05 2.10476405e+01 0.00000000e+00] [6.92296391e-06 3.40986364e-05 2.10476347e+01]] Unrelaxed Cell: [[21.05359273 0. 0. ] [ 0. 21.05359273 0. ] [ 0. 0. 21.05359273]] Supercell Size: 6 Unrelaxed Cell: [[25.26431127 0. 0. ] [ 0. 25.26431127 0. ] [ 0. 0. 25.26431127]] Unrelaxed Cell Vector: [25.264311271905925, 0.0, 25.264311271905925, 0.0, 0.0, 25.264311271905925] Unrelaxed Cell Energy: -3219.5069643388374 Energy of Unrelaxed Cell With Vacancy: -3219.5069643388374 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:52 -3215.239111* 0.1357 FIRE: 1 16:41:52 -3215.241365* 0.1327 FIRE: 2 16:41:52 -3215.245666* 0.1268 FIRE: 3 16:41:52 -3215.251623* 0.1181 FIRE: 4 16:41:52 -3215.258701* 0.1068 FIRE: 5 16:41:52 -3215.266280* 0.0932 FIRE: 6 16:41:52 -3215.273724* 0.0777 FIRE: 7 16:41:52 -3215.280440* 0.0605 FIRE: 8 16:41:52 -3215.286440* 0.0402 FIRE: 9 16:41:52 -3215.290868* 0.0198 FIRE: 10 16:41:52 -3215.293015* 0.0207 FIRE: 11 16:41:52 -3215.292818* 0.0296 FIRE: 12 16:41:53 -3215.292948* 0.0291 FIRE: 13 16:41:53 -3215.293200* 0.0281 FIRE: 14 16:41:53 -3215.293558* 0.0265 FIRE: 15 16:41:53 -3215.294001* 0.0245 FIRE: 16 16:41:53 -3215.294504* 0.0221 FIRE: 17 16:41:53 -3215.295036* 0.0192 FIRE: 18 16:41:53 -3215.295568* 0.0161 FIRE: 19 16:41:53 -3215.296120* 0.0122 FIRE: 20 16:41:53 -3215.296646* 0.0080 FIRE: 21 16:41:53 -3215.297086* 0.0056 FIRE: 22 16:41:53 -3215.297379* 0.0047 FIRE: 23 16:41:53 -3215.297503* 0.0082 FIRE: 24 16:41:53 -3215.297499* 0.0126 FIRE: 25 16:41:53 -3215.297514* 0.0125 FIRE: 26 16:41:53 -3215.297541* 0.0122 FIRE: 27 16:41:53 -3215.297581* 0.0117 FIRE: 28 16:41:53 -3215.297632* 0.0112 FIRE: 29 16:41:53 -3215.297690* 0.0105 FIRE: 30 16:41:53 -3215.297754* 0.0096 FIRE: 31 16:41:53 -3215.297822* 0.0087 FIRE: 32 16:41:53 -3215.297896* 0.0075 FIRE: 33 16:41:53 -3215.297974* 0.0062 FIRE: 34 16:41:53 -3215.298052* 0.0046 FIRE: 35 16:41:53 -3215.298123* 0.0028 FIRE: 36 16:41:53 -3215.298182* 0.0022 FIRE: 37 16:41:53 -3215.298230* 0.0029 FIRE: 38 16:41:53 -3215.298270* 0.0034 FIRE: 39 16:41:53 -3215.298314* 0.0039 FIRE: 40 16:41:53 -3215.298371* 0.0046 FIRE: 41 16:41:53 -3215.298444* 0.0045 FIRE: 42 16:41:53 -3215.298521* 0.0035 FIRE: 43 16:41:53 -3215.298577* 0.0017 FIRE: 44 16:41:53 -3215.298585* 0.0016 FIRE: 45 16:41:53 -3215.298587* 0.0016 FIRE: 46 16:41:53 -3215.298590* 0.0014 FIRE: 47 16:41:53 -3215.298595* 0.0013 FIRE: 48 16:41:53 -3215.298600* 0.0011 FIRE: 49 16:41:53 -3215.298604* 0.0008 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481610 Iterations: 174 Function evaluations: 381 Current VFE: 0.48161008397210026 Energy of Supercell: -3219.5069643388374 Unrelaxed Cell Volume: 16125.841633361846 Current Relaxed Cell Volume: 16117.923628622339 Current Relaxation Volume: 7.9180047395075235 Current Cell: [[ 2.52601762e+01 0.00000000e+00 0.00000000e+00] [ 9.88082031e-05 2.52601759e+01 0.00000000e+00] [-3.31468636e-05 9.82885282e-05 2.52601745e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:41:57 -3215.299073* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.481610 Iterations: 222 Function evaluations: 437 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:42:03 -3215.299073* 0.0008 FIRE: 1 16:42:03 -3215.299074* 0.0008 FIRE: 2 16:42:03 -3215.299074* 0.0007 FIRE: 3 16:42:03 -3215.299076* 0.0007 FIRE: 4 16:42:03 -3215.299077* 0.0006 FIRE: 5 16:42:03 -3215.299079* 0.0005 FIRE: 6 16:42:03 -3215.299081* 0.0004 FIRE: 7 16:42:03 -3215.299083* 0.0003 FIRE: 8 16:42:03 -3215.299085* 0.0002 FIRE: 9 16:42:03 -3215.299087* 0.0003 FIRE: 10 16:42:03 -3215.299089* 0.0003 FIRE: 11 16:42:03 -3215.299092* 0.0003 FIRE: 12 16:42:03 -3215.299094* 0.0002 FIRE: 13 16:42:03 -3215.299096* 0.0002 FIRE: 14 16:42:03 -3215.299097* 0.0001 FIRE: 15 16:42:03 -3215.299098* 0.0002 FIRE: 16 16:42:03 -3215.299098* 0.0002 FIRE: 17 16:42:03 -3215.299098* 0.0002 FIRE: 18 16:42:03 -3215.299098* 0.0002 FIRE: 19 16:42:03 -3215.299098* 0.0002 FIRE: 20 16:42:03 -3215.299098* 0.0001 Optimization terminated successfully. Current function value: 0.481585 Iterations: 293 Function evaluations: 596 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.48158486774900666 Vacancy Formation Energy (unrelaxed): 0.5415722786647166 Unrelaxed Cell Volume: 16125.841633361846 Relaxed Cell Volume: 16117.923628622339 Relaxation Volume: 7.9180047395075235 Relaxed Cell Vector: [25.26018036610001, 3.8731951225806456e-07, 25.26017441716507, -5.11487829894049e-05, 8.913918328421677e-06, 25.26017020076941] Unrelaxed Cell Vector: [25.264311271905925, 0.0, 25.264311271905925, 0.0, 0.0, 25.264311271905925] Relaxed Cell: [[ 2.52601804e+01 0.00000000e+00 0.00000000e+00] [ 3.87319512e-07 2.52601744e+01 0.00000000e+00] [-5.11487830e-05 8.91391833e-06 2.52601702e+01]] Unrelaxed Cell: [[25.26431127 0. 0. ] [ 0. 25.26431127 0. ] [ 0. 0. 25.26431127]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.5415722786599417, 0.5415722786842707, 0.5415722786647166] Formation Energy By Size: [0.48129875478048234, 0.4815036055049404, 0.48158486774900666] Relaxation Volume By Size: [7.911869290368486, 7.916645476178019, 7.9180047395075235] [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: [0.54157228 0.54157228] Fitting Results: (array([ 5.41572279e-01, -3.19069557e-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: [0.48129875 0.48150361] Fitting Results: (array([ 0.48171853, -0.02686567]), 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: [7.91186929 7.91664548] Fitting Results: (array([ 7.92165656, -0.62638502]), 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: [0.54157228 0.54157228] Fitting Results: (array([5.41572279e-01, 5.80176252e-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: [0.48150361 0.48158487] Fitting Results: (array([ 0.48169649, -0.02411078]), 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: [7.91664548 7.91800474] Fitting Results: (array([ 7.91987186, -0.40329791]), 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: [0.54157228 0.54157228 0.54157228] Fitting Results: (array([ 5.41572279e-01, -9.03931820e-10]), array([2.80498653e-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: [0.48129875 0.48150361 0.48158487] Fitting Results: (array([ 0.48170884, -0.02616511]), array([2.6325803e-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: [7.91186929 7.91664548 7.91800474] Fitting Results: (array([ 7.92087163, -0.56965443]), array([1.72631921e-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: [0.54157228 0.54157228 0.54157228] Fitting Results: (array([ 5.41572279e-01, 4.48026842e-08, -1.58677314e-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: [0.48129875 0.48150361 0.48158487] Fitting Results: (array([ 0.48167869, -0.01216264, -0.04861164]), 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: [7.91186929 7.91664548 7.91800474] Fitting Results: (array([ 7.91842992, 0.5642442 , -3.93649769]), 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: [0.54157228 0.54157228 0.54157228] Fitting Results: (array([ 5.41572279e-01, 2.32202674e-08, -3.06724230e-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: [0.48129875 0.48150361 0.48158487] Fitting Results: (array([ 0.48168387, -0.01877453, -0.0939666 ]), 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: [7.91186929 7.91664548 7.91800474] Fitting Results: (array([ 7.91884986, 0.0288234 , -7.6092744 ]), 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: [0.54157228 0.54157228 0.54157228] Fitting Results: (array([ 5.41572279e-01, 1.61308194e-08, -8.17842094e-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: [0.48129875 0.48150361 0.48158487] Fitting Results: (array([ 0.48168721, -0.02094642, -0.25055027]), 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: [7.91186929 7.91664548 7.91800474] Fitting Results: (array([ 7.91912041, -0.14705301, -20.28918588]), 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: [[0.541572278709796, 0.5415722786378566], [0.5415722786781563], [0.5415722785797332], [0.5415722785966606], [0.541572278607566]] Formation Energy Fits By Size: [[0.48171853085519123, 0.48169649171063617], [0.48170883779665497], [0.48167868524947255], [0.4816838710441148], [0.4816872120708233]] Relaxation Volume Fits By Size: [[7.921656556371621, 7.919871859465636], [7.920871627013943], [7.918429918919074], [7.918849856799607], [7.919120408136792]] [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" 0.5415722786378566 "source-unit" "eV" "source-std-uncert-value" 2.5216223093660713e-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" 4.210718545317654 "source-unit" "angstrom" } "host-b" { "source-value" 4.210718545317654 "source-unit" "angstrom" } "host-c" { "source-value" 4.210718545317654 "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" 3.7262812087216193 "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" 4.210718545317654 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.210718545317654 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.210718545317654 "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" 0.48169649171063617 "source-unit" "eV" "source-std-uncert-value" 3.0869531358238475e-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" 4.210718545317654 "source-unit" "angstrom" } "host-b" { "source-value" 4.210718545317654 "source-unit" "angstrom" } "host-c" { "source-value" 4.210718545317654 "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" 3.7262812087216193 "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" 4.210718545317654 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.210718545317654 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.210718545317654 "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" 7.919871859465636 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0017985595233480439 } "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" 4.210718545317654 "source-unit" "angstrom" } "host-b" { "source-value" 4.210718545317654 "source-unit" "angstrom" } "host-c" { "source-value" 4.210718545317654 "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" ] } } ]