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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 [4.061213478446007] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.24485391 0. 0. ] [ 0. 16.24485391 0. ] [ 0. 0. 16.24485391]] Unrelaxed Cell Vector: [16.244853913784027, 0.0, 16.244853913784027, 0.0, 0.0, 16.244853913784027] Unrelaxed Cell Energy: -691.3064904538159 Energy of Unrelaxed Cell With Vacancy: -691.3064904538159 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:22 -685.905658* 0.5487 FIRE: 1 16:50:22 -685.942879* 0.5024 FIRE: 2 16:50:22 -686.004443* 0.4139 FIRE: 3 16:50:22 -686.069744* 0.2913 FIRE: 4 16:50:22 -686.118704* 0.1466 FIRE: 5 16:50:22 -686.140431* 0.1057 FIRE: 6 16:50:22 -686.139259* 0.1274 FIRE: 7 16:50:22 -686.140750* 0.1231 FIRE: 8 16:50:22 -686.143571* 0.1147 FIRE: 9 16:50:22 -686.147415* 0.1024 FIRE: 10 16:50:22 -686.151873* 0.0865 FIRE: 11 16:50:22 -686.156481* 0.0723 FIRE: 12 16:50:22 -686.160779* 0.0595 FIRE: 13 16:50:22 -686.164379* 0.0458 FIRE: 14 16:50:22 -686.167240* 0.0301 FIRE: 15 16:50:22 -686.168971* 0.0284 FIRE: 16 16:50:22 -686.169577* 0.0525 FIRE: 17 16:50:22 -686.169655* 0.0520 FIRE: 18 16:50:22 -686.169807* 0.0509 FIRE: 19 16:50:22 -686.170027* 0.0492 FIRE: 20 16:50:22 -686.170307* 0.0470 FIRE: 21 16:50:22 -686.170635* 0.0444 FIRE: 22 16:50:22 -686.170998* 0.0413 FIRE: 23 16:50:22 -686.171384* 0.0378 FIRE: 24 16:50:22 -686.171822* 0.0336 FIRE: 25 16:50:22 -686.172300* 0.0285 FIRE: 26 16:50:22 -686.172799* 0.0227 FIRE: 27 16:50:22 -686.173298* 0.0161 FIRE: 28 16:50:22 -686.173778* 0.0155 FIRE: 29 16:50:22 -686.174236* 0.0173 FIRE: 30 16:50:22 -686.174688* 0.0182 FIRE: 31 16:50:22 -686.175167* 0.0183 FIRE: 32 16:50:22 -686.175697* 0.0167 FIRE: 33 16:50:22 -686.176252* 0.0130 FIRE: 34 16:50:22 -686.176728* 0.0076 FIRE: 35 16:50:22 -686.176956* 0.0049 FIRE: 36 16:50:22 -686.176862* 0.0092 FIRE: 37 16:50:22 -686.176875* 0.0089 FIRE: 38 16:50:22 -686.176901* 0.0084 FIRE: 39 16:50:22 -686.176935* 0.0075 FIRE: 40 16:50:22 -686.176973* 0.0065 FIRE: 41 16:50:22 -686.177010* 0.0052 FIRE: 42 16:50:22 -686.177041* 0.0039 FIRE: 43 16:50:22 -686.177065* 0.0025 FIRE: 44 16:50:22 -686.177084* 0.0031 FIRE: 45 16:50:22 -686.177097* 0.0040 FIRE: 46 16:50:22 -686.177108* 0.0045 FIRE: 47 16:50:22 -686.177122* 0.0042 FIRE: 48 16:50:22 -686.177138* 0.0032 FIRE: 49 16:50:22 -686.177152* 0.0021 FIRE: 50 16:50:22 -686.177152* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.428370 Iterations: 407 Function evaluations: 738 Current VFE: 2.428370218367263 Energy of Supercell: -691.3064904538159 Unrelaxed Cell Volume: 4286.94025069692 Current Relaxed Cell Volume: 4283.768748052636 Current Relaxation Volume: 3.1715026442843737 Current Cell: [[ 1.62408474e+01 0.00000000e+00 0.00000000e+00] [ 7.45375192e-07 1.62408470e+01 0.00000000e+00] [-1.84351530e-07 -5.93572229e-07 1.62408463e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:38 -686.177704* 0.0017 FIRE: 1 16:50:38 -686.177706* 0.0016 FIRE: 2 16:50:38 -686.177708* 0.0014 FIRE: 3 16:50:38 -686.177711* 0.0012 FIRE: 4 16:50:38 -686.177714* 0.0011 FIRE: 5 16:50:39 -686.177717* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.428358 Iterations: 152 Function evaluations: 339 Current VFE: 2.428357766416525 Energy of Supercell: -691.3064904538159 Unrelaxed Cell Volume: 4286.94025069692 Current Relaxed Cell Volume: 4283.762983497987 Current Relaxation Volume: 3.1772671989328956 Current Cell: [[ 1.62408400e+01 0.00000000e+00 0.00000000e+00] [ 7.24760952e-07 1.62408394e+01 0.00000000e+00] [-1.89677918e-07 -6.06158530e-07 1.62408394e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:47 -686.177717* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.428358 Iterations: 131 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:50:55 -686.177717* 0.0009 FIRE: 1 16:50:55 -686.177717* 0.0008 FIRE: 2 16:50:55 -686.177717* 0.0007 FIRE: 3 16:50:55 -686.177718* 0.0006 FIRE: 4 16:50:55 -686.177719* 0.0005 FIRE: 5 16:50:55 -686.177719* 0.0003 FIRE: 6 16:50:55 -686.177720* 0.0002 FIRE: 7 16:50:55 -686.177720* 0.0002 FIRE: 8 16:50:55 -686.177720* 0.0002 FIRE: 9 16:50:55 -686.177720* 0.0002 FIRE: 10 16:50:55 -686.177720* 0.0002 FIRE: 11 16:50:55 -686.177720* 0.0002 FIRE: 12 16:50:55 -686.177720* 0.0002 FIRE: 13 16:50:55 -686.177720* 0.0001 FIRE: 14 16:50:55 -686.177720* 0.0001 FIRE: 15 16:50:55 -686.177720* 0.0001 FIRE: 16 16:50:55 -686.177720* 0.0001 FIRE: 17 16:50:55 -686.177720* 0.0001 FIRE: 18 16:50:55 -686.177720* 0.0001 FIRE: 19 16:50:55 -686.177720* 0.0001 FIRE: 20 16:50:55 -686.177720* 0.0000 Optimization terminated successfully. Current function value: 2.428354 Iterations: 196 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.4283542863349794 Vacancy Formation Energy (unrelaxed): 2.7004159783325576 Unrelaxed Cell Volume: 4286.94025069692 Relaxed Cell Volume: 4283.762983497987 Relaxation Volume: 3.1772671989328956 Relaxed Cell Vector: [16.240834328891342, 7.450496412199662e-07, 16.240834551211623, -1.9201628250241487e-07, -6.208996540244816e-07, 16.24083382447808] Unrelaxed Cell Vector: [16.244853913784027, 0.0, 16.244853913784027, 0.0, 0.0, 16.244853913784027] Relaxed Cell: [[ 1.62408343e+01 0.00000000e+00 0.00000000e+00] [ 7.45049641e-07 1.62408346e+01 0.00000000e+00] [-1.92016283e-07 -6.20899654e-07 1.62408338e+01]] Unrelaxed Cell: [[16.24485391 0. 0. ] [ 0. 16.24485391 0. ] [ 0. 0. 16.24485391]] Supercell Size: 5 Unrelaxed Cell: [[20.30606739 0. 0. ] [ 0. 20.30606739 0. ] [ 0. 0. 20.30606739]] Unrelaxed Cell Vector: [20.306067392230034, 0.0, 20.306067392230034, 0.0, 0.0, 20.306067392230034] Unrelaxed Cell Energy: -1350.207989167435 Energy of Unrelaxed Cell With Vacancy: -1350.207989167435 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:05 -1344.807157* 0.5487 FIRE: 1 16:51:05 -1344.844378* 0.5024 FIRE: 2 16:51:05 -1344.905939* 0.4139 FIRE: 3 16:51:05 -1344.971235* 0.2913 FIRE: 4 16:51:05 -1345.020188* 0.1466 FIRE: 5 16:51:05 -1345.041926* 0.1058 FIRE: 6 16:51:05 -1345.040826* 0.1274 FIRE: 7 16:51:05 -1345.042327* 0.1231 FIRE: 8 16:51:05 -1345.045163* 0.1146 FIRE: 9 16:51:05 -1345.049031* 0.1023 FIRE: 10 16:51:05 -1345.053516* 0.0864 FIRE: 11 16:51:05 -1345.058151* 0.0724 FIRE: 12 16:51:05 -1345.062473* 0.0597 FIRE: 13 16:51:05 -1345.066088* 0.0458 FIRE: 14 16:51:05 -1345.068947* 0.0300 FIRE: 15 16:51:05 -1345.070645* 0.0286 FIRE: 16 16:51:05 -1345.071179* 0.0527 FIRE: 17 16:51:05 -1345.071255* 0.0522 FIRE: 18 16:51:05 -1345.071404* 0.0511 FIRE: 19 16:51:05 -1345.071621* 0.0494 FIRE: 20 16:51:05 -1345.071896* 0.0472 FIRE: 21 16:51:06 -1345.072219* 0.0446 FIRE: 22 16:51:06 -1345.072577* 0.0414 FIRE: 23 16:51:06 -1345.072959* 0.0379 FIRE: 24 16:51:06 -1345.073394* 0.0337 FIRE: 25 16:51:06 -1345.073871* 0.0286 FIRE: 26 16:51:06 -1345.074374* 0.0227 FIRE: 27 16:51:06 -1345.074883* 0.0161 FIRE: 28 16:51:06 -1345.075383* 0.0149 FIRE: 29 16:51:06 -1345.075872* 0.0168 FIRE: 30 16:51:06 -1345.076372* 0.0178 FIRE: 31 16:51:06 -1345.076915* 0.0179 FIRE: 32 16:51:06 -1345.077531* 0.0165 FIRE: 33 16:51:06 -1345.078200* 0.0129 FIRE: 34 16:51:06 -1345.078830* 0.0083 FIRE: 35 16:51:06 -1345.079268* 0.0056 FIRE: 36 16:51:06 -1345.079423* 0.0072 FIRE: 37 16:51:06 -1345.079438* 0.0070 FIRE: 38 16:51:06 -1345.079465* 0.0065 FIRE: 39 16:51:06 -1345.079501* 0.0057 FIRE: 40 16:51:06 -1345.079543* 0.0048 FIRE: 41 16:51:06 -1345.079585* 0.0037 FIRE: 42 16:51:06 -1345.079624* 0.0031 FIRE: 43 16:51:06 -1345.079658* 0.0031 FIRE: 44 16:51:06 -1345.079690* 0.0031 FIRE: 45 16:51:06 -1345.079720* 0.0032 FIRE: 46 16:51:06 -1345.079753* 0.0036 FIRE: 47 16:51:06 -1345.079789* 0.0034 FIRE: 48 16:51:06 -1345.079830* 0.0031 FIRE: 49 16:51:06 -1345.079868* 0.0022 FIRE: 50 16:51:06 -1345.079891* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427399 Iterations: 344 Function evaluations: 634 Current VFE: 2.4273991686754925 Energy of Supercell: -1350.207989167435 Unrelaxed Cell Volume: 8372.930177142414 Current Relaxed Cell Volume: 8369.761040543737 Current Relaxation Volume: 3.1691365986771416 Current Cell: [[2.03035057e+01 0.00000000e+00 0.00000000e+00] [5.91100388e-06 2.03035007e+01 0.00000000e+00] [1.45343110e-05 1.96928475e-05 2.03035090e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:31 -1345.080174* 0.0020 FIRE: 1 16:51:31 -1345.080176* 0.0019 FIRE: 2 16:51:31 -1345.080181* 0.0017 FIRE: 3 16:51:31 -1345.080186* 0.0014 FIRE: 4 16:51:31 -1345.080193* 0.0013 FIRE: 5 16:51:31 -1345.080199* 0.0012 FIRE: 6 16:51:31 -1345.080206* 0.0010 FIRE: 7 16:51:31 -1345.080212* 0.0008 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427361 Iterations: 217 Function evaluations: 430 Current VFE: 2.42736086570153 Energy of Supercell: -1350.207989167435 Unrelaxed Cell Volume: 8372.930177142414 Current Relaxed Cell Volume: 8369.750284674767 Current Relaxation Volume: 3.1798924676477327 Current Cell: [[2.03034964e+01 0.00000000e+00 0.00000000e+00] [1.36059686e-05 2.03034959e+01 0.00000000e+00] [1.12011684e-05 4.17154224e-06 2.03034970e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:44 -1345.080212* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427361 Iterations: 167 Function evaluations: 357 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:51:55 -1345.080212* 0.0008 FIRE: 1 16:51:55 -1345.080213* 0.0007 FIRE: 2 16:51:55 -1345.080214* 0.0006 FIRE: 3 16:51:55 -1345.080216* 0.0006 FIRE: 4 16:51:55 -1345.080218* 0.0006 FIRE: 5 16:51:55 -1345.080221* 0.0006 FIRE: 6 16:51:55 -1345.080223* 0.0006 FIRE: 7 16:51:55 -1345.080226* 0.0005 FIRE: 8 16:51:55 -1345.080229* 0.0004 FIRE: 9 16:51:55 -1345.080233* 0.0003 FIRE: 10 16:51:55 -1345.080236* 0.0003 FIRE: 11 16:51:55 -1345.080238* 0.0003 FIRE: 12 16:51:55 -1345.080240* 0.0002 FIRE: 13 16:51:55 -1345.080240* 0.0002 FIRE: 14 16:51:55 -1345.080240* 0.0002 FIRE: 15 16:51:55 -1345.080240* 0.0001 FIRE: 16 16:51:55 -1345.080240* 0.0001 FIRE: 17 16:51:55 -1345.080240* 0.0001 FIRE: 18 16:51:55 -1345.080240* 0.0001 FIRE: 19 16:51:55 -1345.080240* 0.0001 FIRE: 20 16:51:55 -1345.080240* 0.0001 Optimization terminated successfully. Current function value: 2.427333 Iterations: 190 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.4273327855628395 Vacancy Formation Energy (unrelaxed): 2.700415978333467 Unrelaxed Cell Volume: 8372.930177142414 Relaxed Cell Volume: 8369.750284674767 Relaxation Volume: 3.1798924676477327 Relaxed Cell Vector: [20.303488647255875, 1.3198855321280351e-05, 20.303489603408156, 1.1385027344090686e-05, 4.285548203421489e-06, 20.303489311832365] Unrelaxed Cell Vector: [20.306067392230034, 0.0, 20.306067392230034, 0.0, 0.0, 20.306067392230034] Relaxed Cell: [[2.03034886e+01 0.00000000e+00 0.00000000e+00] [1.31988553e-05 2.03034896e+01 0.00000000e+00] [1.13850273e-05 4.28554820e-06 2.03034893e+01]] Unrelaxed Cell: [[20.30606739 0. 0. ] [ 0. 20.30606739 0. ] [ 0. 0. 20.30606739]] Supercell Size: 6 Unrelaxed Cell: [[24.36728087 0. 0. ] [ 0. 24.36728087 0. ] [ 0. 0. 24.36728087]] Unrelaxed Cell Vector: [24.36728087067604, 0.0, 24.36728087067604, 0.0, 0.0, 24.36728087067604] Unrelaxed Cell Energy: -2333.1594052812497 Energy of Unrelaxed Cell With Vacancy: -2333.1594052812497 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:10 -2327.758573* 0.5487 FIRE: 1 16:52:10 -2327.795794* 0.5024 FIRE: 2 16:52:10 -2327.857355* 0.4139 FIRE: 3 16:52:11 -2327.922651* 0.2913 FIRE: 4 16:52:11 -2327.971604* 0.1466 FIRE: 5 16:52:11 -2327.993339* 0.1058 FIRE: 6 16:52:11 -2327.992234* 0.1274 FIRE: 7 16:52:11 -2327.993734* 0.1231 FIRE: 8 16:52:11 -2327.996570* 0.1146 FIRE: 9 16:52:11 -2328.000436* 0.1023 FIRE: 10 16:52:11 -2328.004919* 0.0864 FIRE: 11 16:52:11 -2328.009554* 0.0724 FIRE: 12 16:52:11 -2328.013876* 0.0597 FIRE: 13 16:52:11 -2328.017492* 0.0458 FIRE: 14 16:52:11 -2328.020356* 0.0300 FIRE: 15 16:52:11 -2328.022065* 0.0286 FIRE: 16 16:52:11 -2328.022617* 0.0527 FIRE: 17 16:52:11 -2328.022693* 0.0522 FIRE: 18 16:52:11 -2328.022843* 0.0511 FIRE: 19 16:52:11 -2328.023061* 0.0494 FIRE: 20 16:52:11 -2328.023337* 0.0472 FIRE: 21 16:52:11 -2328.023661* 0.0446 FIRE: 22 16:52:11 -2328.024022* 0.0414 FIRE: 23 16:52:11 -2328.024405* 0.0379 FIRE: 24 16:52:11 -2328.024841* 0.0337 FIRE: 25 16:52:11 -2328.025319* 0.0286 FIRE: 26 16:52:11 -2328.025822* 0.0227 FIRE: 27 16:52:11 -2328.026330* 0.0161 FIRE: 28 16:52:11 -2328.026828* 0.0150 FIRE: 29 16:52:11 -2328.027313* 0.0169 FIRE: 30 16:52:11 -2328.027806* 0.0179 FIRE: 31 16:52:11 -2328.028342* 0.0179 FIRE: 32 16:52:11 -2328.028950* 0.0165 FIRE: 33 16:52:11 -2328.029616* 0.0129 FIRE: 34 16:52:11 -2328.030248* 0.0083 FIRE: 35 16:52:11 -2328.030696* 0.0051 FIRE: 36 16:52:11 -2328.030877* 0.0075 FIRE: 37 16:52:11 -2328.030893* 0.0072 FIRE: 38 16:52:12 -2328.030923* 0.0067 FIRE: 39 16:52:12 -2328.030964* 0.0059 FIRE: 40 16:52:12 -2328.031012* 0.0050 FIRE: 41 16:52:12 -2328.031062* 0.0039 FIRE: 42 16:52:12 -2328.031111* 0.0031 FIRE: 43 16:52:12 -2328.031156* 0.0032 FIRE: 44 16:52:12 -2328.031202* 0.0033 FIRE: 45 16:52:12 -2328.031249* 0.0033 FIRE: 46 16:52:12 -2328.031301* 0.0037 FIRE: 47 16:52:12 -2328.031362* 0.0034 FIRE: 48 16:52:12 -2328.031430* 0.0032 FIRE: 49 16:52:12 -2328.031498* 0.0023 FIRE: 50 16:52:12 -2328.031555* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427270 Iterations: 272 Function evaluations: 533 Current VFE: 2.427270377048444 Energy of Supercell: -2333.1594052812497 Unrelaxed Cell Volume: 14468.423346102103 Current Relaxed Cell Volume: 14465.258531877564 Current Relaxation Volume: 3.164814224539441 Current Cell: [[2.43655065e+01 0.00000000e+00 0.00000000e+00] [1.30508887e-05 2.43655036e+01 0.00000000e+00] [9.09114764e-06 3.00149449e-06 2.43655021e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:30 -2328.031719* 0.0019 FIRE: 1 16:52:30 -2328.031723* 0.0018 FIRE: 2 16:52:30 -2328.031731* 0.0016 FIRE: 3 16:52:30 -2328.031742* 0.0015 FIRE: 4 16:52:30 -2328.031755* 0.0014 FIRE: 5 16:52:30 -2328.031769* 0.0013 FIRE: 6 16:52:30 -2328.031785* 0.0011 FIRE: 7 16:52:30 -2328.031802* 0.0011 FIRE: 8 16:52:30 -2328.031820* 0.0011 FIRE: 9 16:52:30 -2328.031840* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427150 Iterations: 143 Function evaluations: 330 Current VFE: 2.4271497409354197 Energy of Supercell: -2333.1594052812497 Unrelaxed Cell Volume: 14468.423346102103 Current Relaxed Cell Volume: 14465.24359751315 Current Relaxation Volume: 3.1797485889528616 Current Cell: [[2.43654961e+01 0.00000000e+00 0.00000000e+00] [1.26264965e-05 2.43654956e+01 0.00000000e+00] [9.25057546e-06 3.11104376e-06 2.43654952e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:43 -2328.031840* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.427150 Iterations: 174 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:52:52 -2328.031840* 0.0009 FIRE: 1 16:52:52 -2328.031841* 0.0009 FIRE: 2 16:52:52 -2328.031843* 0.0009 FIRE: 3 16:52:52 -2328.031847* 0.0008 FIRE: 4 16:52:52 -2328.031851* 0.0008 FIRE: 5 16:52:52 -2328.031856* 0.0007 FIRE: 6 16:52:52 -2328.031862* 0.0007 FIRE: 7 16:52:52 -2328.031868* 0.0006 FIRE: 8 16:52:52 -2328.031875* 0.0005 FIRE: 9 16:52:52 -2328.031882* 0.0004 FIRE: 10 16:52:52 -2328.031891* 0.0004 FIRE: 11 16:52:52 -2328.031899* 0.0003 FIRE: 12 16:52:52 -2328.031906* 0.0002 FIRE: 13 16:52:52 -2328.031910* 0.0001 FIRE: 14 16:52:52 -2328.031912* 0.0001 FIRE: 15 16:52:52 -2328.031912* 0.0001 FIRE: 16 16:52:52 -2328.031912* 0.0001 FIRE: 17 16:52:52 -2328.031912* 0.0001 FIRE: 18 16:52:52 -2328.031912* 0.0001 FIRE: 19 16:52:52 -2328.031912* 0.0001 FIRE: 20 16:52:52 -2328.031912* 0.0001 Optimization terminated successfully. Current function value: 2.427077 Iterations: 190 Function evaluations: 457 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.427076854151437 Vacancy Formation Energy (unrelaxed): 2.7004159783386967 Unrelaxed Cell Volume: 14468.423346102103 Relaxed Cell Volume: 14465.24359751315 Relaxation Volume: 3.1797485889528616 Relaxed Cell Vector: [24.365488318653348, 1.2149787134740019e-05, 24.365489510974086, 9.578037988058085e-06, 3.1990025228080976e-06, 24.365490279218065] Unrelaxed Cell Vector: [24.36728087067604, 0.0, 24.36728087067604, 0.0, 0.0, 24.36728087067604] Relaxed Cell: [[2.43654883e+01 0.00000000e+00 0.00000000e+00] [1.21497871e-05 2.43654895e+01 0.00000000e+00] [9.57803799e-06 3.19900252e-06 2.43654903e+01]] Unrelaxed Cell: [[24.36728087 0. 0. ] [ 0. 24.36728087 0. ] [ 0. 0. 24.36728087]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.7004159783325576, 2.700415978333467, 2.7004159783386967] Formation Energy By Size: [2.4283542863349794, 2.4273327855628395, 2.427076854151437] Relaxation Volume By Size: [3.1772671989328956, 3.1798924676477327, 3.1797485889528616] [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: [2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -1.19347638e-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: [2.42835429 2.42733279] Fitting Results: (array([2.42626105, 0.13396731]), 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: [3.1772672 3.17989247] Fitting Results: (array([ 3.18264685, -0.34429754]), 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: [2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -1.55184488e-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: [2.42733279 2.42707685] Fitting Results: (array([2.4267253 , 0.07593569]), 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: [3.17989247 3.17974859] Fitting Results: (array([3.17955095, 0.04268928]), 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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -4.83535331e-10]), array([7.11651552e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([2.42646523, 0.11920999]), array([1.16815786e-08]), 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: [3.1772672 3.17989247 3.17974859] Fitting Results: (array([ 3.18128524, -0.24588759]), array([5.19474796e-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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -7.76380353e-09, 2.52745336e-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: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([ 2.42710039, -0.17575091, 1.02400062]), 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: [3.1772672 3.17989247 3.17974859] Fitting Results: (array([ 3.17704963, 1.72107418, -6.82860027]), 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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -4.32610025e-09, 4.88558299e-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: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([ 2.42699115, -0.03647196, 1.97939953]), 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: [3.1772672 3.17989247 3.17974859] Fitting Results: (array([ 3.1777781 , 0.79228548, -13.19972657]), 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: [2.70041598 2.70041598 2.70041598] Fitting Results: (array([ 2.70041598e+00, -3.19687464e-09, 1.30268007e-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: [2.42835429 2.42733279 2.42707685] Fitting Results: (array([2.42692077, 0.00927874, 5.2778232 ]), 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: [3.1772672 3.17989247 3.17974859] Fitting Results: (array([ 3.17824742, 0.48719456, -35.19543284]), 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: [[2.70041597833442, 2.700415978345881], [2.70041597833946], [2.7004159783551396], [2.700415978352443], [2.7004159783507045]] Formation Energy Fits By Size: [[2.426261047047806, 2.426725300014896], [2.4264652306164765], [2.4271003918161194], [2.4269911534315085], [2.426920774948405]] Relaxation Volume Fits By Size: [[3.1826468479387073, 3.179550953382985], [3.1812852394118383], [3.177049634602862], [3.1777780963342193], [3.1782474188332044]] [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" 2.700415978345881 "source-unit" "eV" "source-std-uncert-value" 7.288678398254037e-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" 4.061213478446007 "source-unit" "angstrom" } "host-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "host-c" { "source-value" 4.061213478446007 "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" 2.7004159783359705 "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" 4.061213478446007 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.061213478446007 "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" 2.426725300014896 "source-unit" "eV" "source-std-uncert-value" 0.0003821077631041099 } "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" 4.061213478446007 "source-unit" "angstrom" } "host-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "host-c" { "source-value" 4.061213478446007 "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" 2.7004159783359705 "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" 4.061213478446007 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.061213478446007 "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" 3.179550953382985 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011481117851740975 } "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" 4.061213478446007 "source-unit" "angstrom" } "host-b" { "source-value" 4.061213478446007 "source-unit" "angstrom" } "host-c" { "source-value" 4.061213478446007 "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" ] } } ]