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: Cu fcc EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 [3.492127545177937] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[13.96851018 0. 0. ] [ 0. 13.96851018 0. ] [ 0. 0. 13.96851018]] Unrelaxed Cell Vector: [13.968510180711748, 0.0, 13.968510180711748, 0.0, 0.0, 13.968510180711748] Unrelaxed Cell Energy: -850.0906173702862 Energy of Unrelaxed Cell With Vacancy: -850.0906173702862 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:46 -845.896781* 0.1244 FIRE: 1 19:09:46 -845.898707* 0.1188 FIRE: 2 19:09:46 -845.902238* 0.1079 FIRE: 3 19:09:46 -845.906799* 0.0928 FIRE: 4 19:09:46 -845.911694* 0.0733 FIRE: 5 19:09:46 -845.916175* 0.0508 FIRE: 6 19:09:46 -845.919720* 0.0273 FIRE: 7 19:09:46 -845.922041* 0.0243 FIRE: 8 19:09:46 -845.923338* 0.0197 FIRE: 9 19:09:46 -845.923665* 0.0329 FIRE: 10 19:09:46 -845.923756* 0.0321 FIRE: 11 19:09:46 -845.923931* 0.0306 FIRE: 12 19:09:46 -845.924177* 0.0283 FIRE: 13 19:09:46 -845.924475* 0.0254 FIRE: 14 19:09:46 -845.924801* 0.0220 FIRE: 15 19:09:46 -845.925134* 0.0180 FIRE: 16 19:09:46 -845.925450* 0.0137 FIRE: 17 19:09:46 -845.925756* 0.0087 FIRE: 18 19:09:46 -845.926019* 0.0074 FIRE: 19 19:09:46 -845.926198* 0.0066 FIRE: 20 19:09:46 -845.926281* 0.0101 FIRE: 21 19:09:46 -845.926292* 0.0147 FIRE: 22 19:09:46 -845.926301* 0.0145 FIRE: 23 19:09:46 -845.926317* 0.0141 FIRE: 24 19:09:46 -845.926341* 0.0134 FIRE: 25 19:09:46 -845.926371* 0.0126 FIRE: 26 19:09:46 -845.926404* 0.0117 FIRE: 27 19:09:46 -845.926440* 0.0105 FIRE: 28 19:09:46 -845.926476* 0.0092 FIRE: 29 19:09:46 -845.926514* 0.0076 FIRE: 30 19:09:46 -845.926552* 0.0057 FIRE: 31 19:09:46 -845.926585* 0.0036 FIRE: 32 19:09:46 -845.926611* 0.0022 FIRE: 33 19:09:46 -845.926627* 0.0028 FIRE: 34 19:09:46 -845.926638* 0.0032 FIRE: 35 19:09:46 -845.926647* 0.0042 FIRE: 36 19:09:46 -845.926658* 0.0049 FIRE: 37 19:09:46 -845.926674* 0.0049 FIRE: 38 19:09:46 -845.926690* 0.0040 FIRE: 39 19:09:46 -845.926699* 0.0023 FIRE: 40 19:09:46 -845.926700* 0.0022 FIRE: 41 19:09:46 -845.926702* 0.0021 FIRE: 42 19:09:46 -845.926704* 0.0020 FIRE: 43 19:09:46 -845.926707* 0.0018 FIRE: 44 19:09:46 -845.926709* 0.0016 FIRE: 45 19:09:46 -845.926712* 0.0014 FIRE: 46 19:09:46 -845.926714* 0.0011 FIRE: 47 19:09:46 -845.926716* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841763 Iterations: 335 Function evaluations: 619 Current VFE: 0.8417625161436035 Energy of Supercell: -850.0906173702862 Unrelaxed Cell Volume: 2725.5256025991175 Current Relaxed Cell Volume: 2721.947944452544 Current Relaxation Volume: 3.5776581465734125 Current Cell: [[ 1.39623959e+01 0.00000000e+00 0.00000000e+00] [-3.21898826e-06 1.39623951e+01 0.00000000e+00] [ 8.15772568e-05 1.99453516e-05 1.39623957e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:09:57 -845.928188* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841763 Iterations: 256 Function evaluations: 489 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:12 -845.928188* 0.0009 FIRE: 1 19:10:12 -845.928189* 0.0009 FIRE: 2 19:10:12 -845.928189* 0.0007 FIRE: 3 19:10:12 -845.928190* 0.0006 FIRE: 4 19:10:12 -845.928191* 0.0003 FIRE: 5 19:10:12 -845.928191* 0.0003 FIRE: 6 19:10:12 -845.928192* 0.0003 FIRE: 7 19:10:12 -845.928192* 0.0004 FIRE: 8 19:10:12 -845.928192* 0.0005 FIRE: 9 19:10:12 -845.928193* 0.0006 FIRE: 10 19:10:12 -845.928193* 0.0005 FIRE: 11 19:10:12 -845.928193* 0.0004 FIRE: 12 19:10:12 -845.928193* 0.0003 FIRE: 13 19:10:13 -845.928193* 0.0003 FIRE: 14 19:10:13 -845.928193* 0.0003 FIRE: 15 19:10:13 -845.928193* 0.0003 FIRE: 16 19:10:13 -845.928193* 0.0002 FIRE: 17 19:10:13 -845.928193* 0.0002 FIRE: 18 19:10:13 -845.928193* 0.0001 FIRE: 19 19:10:13 -845.928193* 0.0001 FIRE: 20 19:10:13 -845.928193* 0.0000 Optimization terminated successfully. Current function value: 0.841758 Iterations: 221 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.8417576366556432 Vacancy Formation Energy (unrelaxed): 0.8731701447591149 Unrelaxed Cell Volume: 2725.5256025991175 Relaxed Cell Volume: 2721.947944452544 Relaxation Volume: 3.5776581465734125 Relaxed Cell Vector: [13.962383373675877, -4.985312668876849e-06, 13.96238192642075, 4.59630836477289e-07, 2.2755709146724732e-05, 13.96238270708588] Unrelaxed Cell Vector: [13.968510180711748, 0.0, 13.968510180711748, 0.0, 0.0, 13.968510180711748] Relaxed Cell: [[ 1.39623834e+01 0.00000000e+00 0.00000000e+00] [-4.98531267e-06 1.39623819e+01 0.00000000e+00] [ 4.59630836e-07 2.27557091e-05 1.39623827e+01]] Unrelaxed Cell: [[13.96851018 0. 0. ] [ 0. 13.96851018 0. ] [ 0. 0. 13.96851018]] Supercell Size: 5 Unrelaxed Cell: [[17.46063773 0. 0. ] [ 0. 17.46063773 0. ] [ 0. 0. 17.46063773]] Unrelaxed Cell Vector: [17.460637725889686, 0.0, 17.460637725889686, 0.0, 0.0, 17.460637725889686] Unrelaxed Cell Energy: -1660.3332370509904 Energy of Unrelaxed Cell With Vacancy: -1660.3332370509904 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:24 -1656.139400* 0.1244 FIRE: 1 19:10:24 -1656.141327* 0.1188 FIRE: 2 19:10:24 -1656.144857* 0.1079 FIRE: 3 19:10:24 -1656.149418* 0.0928 FIRE: 4 19:10:24 -1656.154314* 0.0733 FIRE: 5 19:10:24 -1656.158796* 0.0508 FIRE: 6 19:10:24 -1656.162344* 0.0273 FIRE: 7 19:10:24 -1656.164669* 0.0244 FIRE: 8 19:10:24 -1656.165974* 0.0197 FIRE: 9 19:10:24 -1656.166315* 0.0329 FIRE: 10 19:10:24 -1656.166408* 0.0321 FIRE: 11 19:10:24 -1656.166585* 0.0306 FIRE: 12 19:10:24 -1656.166834* 0.0283 FIRE: 13 19:10:24 -1656.167135* 0.0254 FIRE: 14 19:10:24 -1656.167466* 0.0219 FIRE: 15 19:10:24 -1656.167805* 0.0180 FIRE: 16 19:10:24 -1656.168129* 0.0137 FIRE: 17 19:10:24 -1656.168446* 0.0087 FIRE: 18 19:10:24 -1656.168723* 0.0075 FIRE: 19 19:10:24 -1656.168926* 0.0068 FIRE: 20 19:10:24 -1656.169043* 0.0101 FIRE: 21 19:10:24 -1656.169104* 0.0148 FIRE: 22 19:10:24 -1656.169159* 0.0175 FIRE: 23 19:10:24 -1656.169254* 0.0178 FIRE: 24 19:10:24 -1656.169403* 0.0154 FIRE: 25 19:10:24 -1656.169574* 0.0101 FIRE: 26 19:10:24 -1656.169690* 0.0043 FIRE: 27 19:10:24 -1656.169698* 0.0043 FIRE: 28 19:10:24 -1656.169710* 0.0040 FIRE: 29 19:10:24 -1656.169733* 0.0037 FIRE: 30 19:10:24 -1656.169762* 0.0032 FIRE: 31 19:10:24 -1656.169792* 0.0027 FIRE: 32 19:10:24 -1656.169818* 0.0021 FIRE: 33 19:10:24 -1656.169838* 0.0014 FIRE: 34 19:10:24 -1656.169849* 0.0013 FIRE: 35 19:10:24 -1656.169853* 0.0019 FIRE: 36 19:10:24 -1656.169854* 0.0019 FIRE: 37 19:10:24 -1656.169855* 0.0019 FIRE: 38 19:10:24 -1656.169856* 0.0018 FIRE: 39 19:10:24 -1656.169857* 0.0017 FIRE: 40 19:10:24 -1656.169859* 0.0015 FIRE: 41 19:10:24 -1656.169861* 0.0014 FIRE: 42 19:10:24 -1656.169863* 0.0012 FIRE: 43 19:10:24 -1656.169865* 0.0010 FIRE: 44 19:10:24 -1656.169868* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841963 Iterations: 319 Function evaluations: 610 Current VFE: 0.8419625629967413 Energy of Supercell: -1660.3332370509904 Unrelaxed Cell Volume: 5323.292192576406 Current Relaxed Cell Volume: 5319.739488807076 Current Relaxation Volume: 3.552703769330037 Current Cell: [[1.74567531e+01 0.00000000e+00 0.00000000e+00] [3.89219741e-05 1.74567524e+01 0.00000000e+00] [4.11103517e-05 3.44681375e-05 1.74567521e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:10:47 -1656.170608* 0.0011 FIRE: 1 19:10:47 -1656.170609* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841962 Iterations: 239 Function evaluations: 471 Current VFE: 0.8419616928408686 Energy of Supercell: -1660.3332370509904 Unrelaxed Cell Volume: 5323.292192576406 Current Relaxed Cell Volume: 5319.738590741924 Current Relaxation Volume: 3.553601834481924 Current Cell: [[1.74567526e+01 0.00000000e+00 0.00000000e+00] [7.81067309e-07 1.74567500e+01 0.00000000e+00] [9.95593372e-07 4.08995646e-07 1.74567521e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:03 -1656.170609* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.841962 Iterations: 125 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:05 -1656.170609* 0.0010 FIRE: 1 19:11:05 -1656.170610* 0.0009 FIRE: 2 19:11:05 -1656.170611* 0.0008 FIRE: 3 19:11:05 -1656.170613* 0.0007 FIRE: 4 19:11:05 -1656.170615* 0.0007 FIRE: 5 19:11:05 -1656.170617* 0.0006 FIRE: 6 19:11:05 -1656.170619* 0.0005 FIRE: 7 19:11:05 -1656.170621* 0.0006 FIRE: 8 19:11:05 -1656.170623* 0.0007 FIRE: 9 19:11:05 -1656.170624* 0.0008 FIRE: 10 19:11:05 -1656.170626* 0.0007 FIRE: 11 19:11:05 -1656.170627* 0.0004 FIRE: 12 19:11:05 -1656.170628* 0.0002 FIRE: 13 19:11:05 -1656.170628* 0.0002 FIRE: 14 19:11:05 -1656.170628* 0.0002 FIRE: 15 19:11:05 -1656.170628* 0.0002 FIRE: 16 19:11:05 -1656.170628* 0.0001 FIRE: 17 19:11:05 -1656.170628* 0.0001 FIRE: 18 19:11:05 -1656.170628* 0.0001 FIRE: 19 19:11:05 -1656.170628* 0.0001 FIRE: 20 19:11:05 -1656.170628* 0.0001 Optimization terminated successfully. Current function value: 0.841942 Iterations: 208 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8419423483405808 Vacancy Formation Energy (unrelaxed): 0.8731701447547948 Unrelaxed Cell Volume: 5323.292192576406 Relaxed Cell Volume: 5319.738590741924 Relaxation Volume: 3.553601834481924 Relaxed Cell Vector: [17.45673735348564, 7.999010639221363e-07, 17.4567376922828, 9.927214883746557e-07, 4.0983810489310934e-07, 17.456736464028275] Unrelaxed Cell Vector: [17.460637725889686, 0.0, 17.460637725889686, 0.0, 0.0, 17.460637725889686] Relaxed Cell: [[1.74567374e+01 0.00000000e+00 0.00000000e+00] [7.99901064e-07 1.74567377e+01 0.00000000e+00] [9.92721488e-07 4.09838105e-07 1.74567365e+01]] Unrelaxed Cell: [[17.46063773 0. 0. ] [ 0. 17.46063773 0. ] [ 0. 0. 17.46063773]] Supercell Size: 6 Unrelaxed Cell: [[20.95276527 0. 0. ] [ 0. 20.95276527 0. ] [ 0. 0. 20.95276527]] Unrelaxed Cell Vector: [20.952765271067623, 0.0, 20.952765271067623, 0.0, 0.0, 20.952765271067623] Unrelaxed Cell Energy: -2869.055833623233 Energy of Unrelaxed Cell With Vacancy: -2869.055833623233 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:11:24 -2864.861997* 0.1244 FIRE: 1 19:11:24 -2864.863924* 0.1188 FIRE: 2 19:11:24 -2864.867454* 0.1079 FIRE: 3 19:11:24 -2864.872015* 0.0928 FIRE: 4 19:11:24 -2864.876911* 0.0733 FIRE: 5 19:11:25 -2864.881393* 0.0508 FIRE: 6 19:11:25 -2864.884941* 0.0273 FIRE: 7 19:11:25 -2864.887266* 0.0244 FIRE: 8 19:11:25 -2864.888571* 0.0197 FIRE: 9 19:11:25 -2864.888913* 0.0329 FIRE: 10 19:11:25 -2864.889006* 0.0321 FIRE: 11 19:11:25 -2864.889183* 0.0306 FIRE: 12 19:11:25 -2864.889432* 0.0283 FIRE: 13 19:11:25 -2864.889733* 0.0254 FIRE: 14 19:11:25 -2864.890066* 0.0219 FIRE: 15 19:11:25 -2864.890405* 0.0180 FIRE: 16 19:11:25 -2864.890729* 0.0137 FIRE: 17 19:11:25 -2864.891047* 0.0087 FIRE: 18 19:11:25 -2864.891327* 0.0075 FIRE: 19 19:11:25 -2864.891533* 0.0068 FIRE: 20 19:11:25 -2864.891654* 0.0100 FIRE: 21 19:11:25 -2864.891721* 0.0148 FIRE: 22 19:11:25 -2864.891786* 0.0175 FIRE: 23 19:11:25 -2864.891896* 0.0179 FIRE: 24 19:11:25 -2864.892066* 0.0154 FIRE: 25 19:11:25 -2864.892266* 0.0102 FIRE: 26 19:11:25 -2864.892423* 0.0042 FIRE: 27 19:11:25 -2864.892484* 0.0042 FIRE: 28 19:11:25 -2864.892497* 0.0040 FIRE: 29 19:11:26 -2864.892522* 0.0036 FIRE: 30 19:11:26 -2864.892554* 0.0031 FIRE: 31 19:11:26 -2864.892587* 0.0026 FIRE: 32 19:11:26 -2864.892618* 0.0019 FIRE: 33 19:11:26 -2864.892641* 0.0013 FIRE: 34 19:11:26 -2864.892657* 0.0012 FIRE: 35 19:11:26 -2864.892667* 0.0018 FIRE: 36 19:11:26 -2864.892674* 0.0022 FIRE: 37 19:11:26 -2864.892680* 0.0022 FIRE: 38 19:11:26 -2864.892687* 0.0020 FIRE: 39 19:11:26 -2864.892693* 0.0013 FIRE: 40 19:11:26 -2864.892694* 0.0011 FIRE: 41 19:11:26 -2864.892694* 0.0011 FIRE: 42 19:11:26 -2864.892696* 0.0010 FIRE: 43 19:11:26 -2864.892698* 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.842039 Iterations: 417 Function evaluations: 747 Current VFE: 0.842038730821514 Energy of Supercell: -2869.055833623233 Unrelaxed Cell Volume: 9198.648908772037 Current Relaxed Cell Volume: 9195.090801794577 Current Relaxation Volume: 3.558106977459829 Current Cell: [[ 2.09500651e+01 0.00000000e+00 0.00000000e+00] [ 3.56329057e-06 2.09500628e+01 0.00000000e+00] [-5.01665574e-07 1.34564510e-06 2.09500622e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:22 -2864.893128* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.842039 Iterations: 112 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:12:45 -2864.893128* 0.0008 FIRE: 1 19:12:45 -2864.893129* 0.0008 FIRE: 2 19:12:45 -2864.893131* 0.0008 FIRE: 3 19:12:45 -2864.893133* 0.0007 FIRE: 4 19:12:45 -2864.893136* 0.0006 FIRE: 5 19:12:45 -2864.893138* 0.0006 FIRE: 6 19:12:46 -2864.893140* 0.0005 FIRE: 7 19:12:46 -2864.893142* 0.0003 FIRE: 8 19:12:46 -2864.893142* 0.0002 FIRE: 9 19:12:46 -2864.893142* 0.0003 FIRE: 10 19:12:46 -2864.893142* 0.0003 FIRE: 11 19:12:46 -2864.893142* 0.0003 FIRE: 12 19:12:46 -2864.893143* 0.0003 FIRE: 13 19:12:46 -2864.893143* 0.0003 FIRE: 14 19:12:46 -2864.893143* 0.0002 FIRE: 15 19:12:46 -2864.893143* 0.0002 FIRE: 16 19:12:46 -2864.893143* 0.0002 FIRE: 17 19:12:46 -2864.893143* 0.0002 FIRE: 18 19:12:46 -2864.893143* 0.0002 FIRE: 19 19:12:46 -2864.893143* 0.0001 FIRE: 20 19:12:46 -2864.893144* 0.0001 Optimization terminated successfully. Current function value: 0.842024 Iterations: 167 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.8420236013203066 Vacancy Formation Energy (unrelaxed): 0.8731701447586602 Unrelaxed Cell Volume: 9198.648908772037 Relaxed Cell Volume: 9195.090801794577 Relaxation Volume: 3.558106977459829 Relaxed Cell Vector: [20.95006545813773, 3.53313758927489e-06, 20.950065721147816, -5.11721086631366e-07, 1.3779929801196308e-06, 20.950065643948236] Unrelaxed Cell Vector: [20.952765271067623, 0.0, 20.952765271067623, 0.0, 0.0, 20.952765271067623] Relaxed Cell: [[ 2.09500655e+01 0.00000000e+00 0.00000000e+00] [ 3.53313759e-06 2.09500657e+01 0.00000000e+00] [-5.11721087e-07 1.37799298e-06 2.09500656e+01]] Unrelaxed Cell: [[20.95276527 0. 0. ] [ 0. 20.95276527 0. ] [ 0. 0. 20.95276527]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.8731701447591149, 0.8731701447547948, 0.8731701447586602] Formation Energy By Size: [0.8417576366556432, 0.8419423483405808, 0.8420236013203066] Relaxation Volume By Size: [3.5776581465734125, 3.553601834481924, 3.558106977459829] [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: [0.87317014 0.87317014] Fitting Results: (array([8.73170145e-01, 5.66551130e-10]), 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: [0.84175764 0.84194235] Fitting Results: (array([ 0.84213614, -0.02422448]), 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: [3.57765815 3.55360183] Fitting Results: (array([3.52836243, 3.15492618]), 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: [0.87317014 0.87317014] Fitting Results: (array([ 8.73170145e-01, -1.14683349e-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: [0.84194235 0.8420236 ] Fitting Results: (array([ 0.84213521, -0.02410803]), 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: [3.55360183 3.55810698] Fitting Results: (array([ 3.56429536, -1.33669077]), 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: [0.87317014 0.87317014 0.87317014] Fitting Results: (array([8.73170145e-01, 1.30860327e-10]), array([1.01839199e-23]), 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: [0.84175764 0.84194235 0.8420236 ] Fitting Results: (array([ 0.84213573, -0.02419487]), array([4.70433511e-14]), 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: [3.57765815 3.55360183 3.55810698] Fitting Results: (array([3.54416613, 2.01271726]), array([6.99805834e-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: [0.87317014 0.87317014 0.87317014] Fitting Results: (array([ 8.73170145e-01, -8.57819731e-09, 3.02347886e-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: [0.84175764 0.84194235 0.8420236 ] Fitting Results: (array([ 0.84213446, -0.02360295, -0.00205494]), 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: [3.57765815 3.55360183 3.55810698] Fitting Results: (array([ 3.59332727, -20.8171012 , 79.25710947]), 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: [0.87317014 0.87317014 0.87317014] Fitting Results: (array([ 8.73170145e-01, -4.46582741e-09, 5.84440335e-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: [0.84175764 0.84194235 0.8420236 ] Fitting Results: (array([ 0.84213468, -0.02388245, -0.00397221]), 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: [3.57765815 3.55360183 3.55810698] Fitting Results: (array([ 3.58487228, -10.03698443, 153.20448299]), 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: [0.87317014 0.87317014 0.87317014] Fitting Results: (array([ 8.73170145e-01, -3.11498554e-09, 1.55833762e-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: [0.84175764 0.84194235 0.8420236 ] Fitting Results: (array([ 0.84213482, -0.02397426, -0.0105914 ]), 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: [3.57765815 3.55360183 3.55810698] Fitting Results: (array([ 3.57942502, -6.49590384, 408.50074152]), 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: [[0.8731701447502618, 0.8731701447639697], [0.8731701447562908], [0.8731701447750453], [0.8731701447718198], [0.8731701447697411]] Formation Energy Fits By Size: [[0.8421361442067444, 0.8421352125561938], [0.8421357344565701], [0.8421344598319077], [0.8421346790486031], [0.8421348202822772]] Relaxation Volume Fits By Size: [[3.5283624250744583, 3.5642953606712378], [3.5441661259510204], [3.593327268901747], [3.5848722753590447], [3.5794250177646156]] [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" 0.8731701447639697 "source-unit" "eV" "source-std-uncert-value" 1.5129501207415576e-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" 3.492127545177937 "source-unit" "angstrom" } "host-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "host-c" { "source-value" 3.492127545177937 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3206664741025502 "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" 3.492127545177937 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.492127545177937 "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" [ "Cu" ] } } { "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" 0.8421352125561938 "source-unit" "eV" "source-std-uncert-value" 1.5148214437219568e-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" 3.492127545177937 "source-unit" "angstrom" } "host-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "host-c" { "source-value" 3.492127545177937 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3206664741025502 "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" 3.492127545177937 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.492127545177937 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.5642953606712378 "source-unit" "angstrom^3" "source-std-uncert-value" 0.029182382231201034 } "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" 3.492127545177937 "source-unit" "angstrom" } "host-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "host-c" { "source-value" 3.492127545177937 "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" [ "Cu" ] } } ]