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: Ca fcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 [5.616867050528526] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.4674682 0. 0. ] [ 0. 22.4674682 0. ] [ 0. 0. 22.4674682]] Unrelaxed Cell Vector: [22.467468202114105, 0.0, 22.467468202114105, 0.0, 0.0, 22.467468202114105] Unrelaxed Cell Energy: -437.65739254402297 Energy of Unrelaxed Cell With Vacancy: -437.65739254402297 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:23 -434.238194* 0.2612 FIRE: 1 16:24:23 -434.246840* 0.2543 FIRE: 2 16:24:23 -434.263173* 0.2407 FIRE: 3 16:24:23 -434.285401* 0.2208 FIRE: 4 16:24:23 -434.311127* 0.1952 FIRE: 5 16:24:23 -434.337657* 0.1645 FIRE: 6 16:24:23 -434.362356* 0.1297 FIRE: 7 16:24:23 -434.383001* 0.0922 FIRE: 8 16:24:23 -434.399353* 0.0492 FIRE: 9 16:24:23 -434.409010* 0.0461 FIRE: 10 16:24:23 -434.411400* 0.0458 FIRE: 11 16:24:23 -434.411795* 0.0453 FIRE: 12 16:24:23 -434.412561* 0.0442 FIRE: 13 16:24:23 -434.413656* 0.0425 FIRE: 14 16:24:23 -434.415019* 0.0404 FIRE: 15 16:24:23 -434.416575* 0.0378 FIRE: 16 16:24:23 -434.418241* 0.0348 FIRE: 17 16:24:23 -434.419932* 0.0314 FIRE: 18 16:24:23 -434.421731* 0.0274 FIRE: 19 16:24:23 -434.423523* 0.0225 FIRE: 20 16:24:23 -434.425158* 0.0170 FIRE: 21 16:24:23 -434.426491* 0.0109 FIRE: 22 16:24:23 -434.427454* 0.0184 FIRE: 23 16:24:23 -434.428130* 0.0247 FIRE: 24 16:24:23 -434.428732* 0.0285 FIRE: 25 16:24:23 -434.429483* 0.0289 FIRE: 26 16:24:23 -434.430465* 0.0252 FIRE: 27 16:24:23 -434.431487* 0.0172 FIRE: 28 16:24:23 -434.432087* 0.0064 FIRE: 29 16:24:23 -434.431828* 0.0087 FIRE: 30 16:24:23 -434.431882* 0.0084 FIRE: 31 16:24:23 -434.431983* 0.0078 FIRE: 32 16:24:23 -434.432119* 0.0069 FIRE: 33 16:24:23 -434.432274* 0.0059 FIRE: 34 16:24:23 -434.432432* 0.0046 FIRE: 35 16:24:23 -434.432576* 0.0035 FIRE: 36 16:24:23 -434.432698* 0.0039 FIRE: 37 16:24:23 -434.432803* 0.0041 FIRE: 38 16:24:23 -434.432887* 0.0041 FIRE: 39 16:24:23 -434.432954* 0.0036 FIRE: 40 16:24:23 -434.433006* 0.0028 FIRE: 41 16:24:23 -434.433039* 0.0019 FIRE: 42 16:24:23 -434.433039* 0.0024 FIRE: 43 16:24:23 -434.433041* 0.0024 FIRE: 44 16:24:23 -434.433046* 0.0023 FIRE: 45 16:24:23 -434.433053* 0.0021 FIRE: 46 16:24:23 -434.433061* 0.0019 FIRE: 47 16:24:23 -434.433070* 0.0017 FIRE: 48 16:24:23 -434.433079* 0.0015 FIRE: 49 16:24:23 -434.433088* 0.0012 FIRE: 50 16:24:23 -434.433097* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.514299 Iterations: 437 Function evaluations: 775 Current VFE: 1.5142989633016555 Energy of Supercell: -437.65739254402297 Unrelaxed Cell Volume: 11341.288733988282 Current Relaxed Cell Volume: 11331.926133938758 Current Relaxation Volume: 9.36260004952419 Current Cell: [[2.24612842e+01 0.00000000e+00 0.00000000e+00] [1.55360143e-05 2.24612825e+01 0.00000000e+00] [6.83299973e-05 3.97112938e-05 2.24612852e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:29 -434.433494* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.514299 Iterations: 279 Function evaluations: 528 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:32 -434.433494* 0.0009 FIRE: 1 16:24:32 -434.433495* 0.0009 FIRE: 2 16:24:32 -434.433496* 0.0009 FIRE: 3 16:24:32 -434.433498* 0.0008 FIRE: 4 16:24:32 -434.433500* 0.0008 FIRE: 5 16:24:32 -434.433503* 0.0007 FIRE: 6 16:24:32 -434.433506* 0.0007 FIRE: 7 16:24:32 -434.433508* 0.0006 FIRE: 8 16:24:32 -434.433511* 0.0005 FIRE: 9 16:24:32 -434.433514* 0.0004 FIRE: 10 16:24:32 -434.433516* 0.0003 FIRE: 11 16:24:32 -434.433518* 0.0002 FIRE: 12 16:24:32 -434.433518* 0.0002 FIRE: 13 16:24:32 -434.433518* 0.0002 FIRE: 14 16:24:32 -434.433518* 0.0002 FIRE: 15 16:24:32 -434.433518* 0.0002 FIRE: 16 16:24:32 -434.433518* 0.0002 FIRE: 17 16:24:32 -434.433518* 0.0002 FIRE: 18 16:24:32 -434.433518* 0.0001 FIRE: 19 16:24:32 -434.433518* 0.0001 FIRE: 20 16:24:32 -434.433518* 0.0001 Optimization terminated successfully. Current function value: 1.514275 Iterations: 298 Function evaluations: 608 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.514275396375922 Vacancy Formation Energy (unrelaxed): 1.7095991896248393 Unrelaxed Cell Volume: 11341.288733988282 Relaxed Cell Volume: 11331.926133938758 Relaxation Volume: 9.36260004952419 Relaxed Cell Vector: [22.461264832351908, 2.5304672583329946e-05, 22.461264814245055, 7.413869522930288e-07, 4.572261092959791e-06, 22.461264197212188] Unrelaxed Cell Vector: [22.467468202114105, 0.0, 22.467468202114105, 0.0, 0.0, 22.467468202114105] Relaxed Cell: [[2.24612648e+01 0.00000000e+00 0.00000000e+00] [2.53046726e-05 2.24612648e+01 0.00000000e+00] [7.41386952e-07 4.57226109e-06 2.24612642e+01]] Unrelaxed Cell: [[22.4674682 0. 0. ] [ 0. 22.4674682 0. ] [ 0. 0. 22.4674682]] Supercell Size: 5 Unrelaxed Cell: [[28.08433525 0. 0. ] [ 0. 28.08433525 0. ] [ 0. 0. 28.08433525]] Unrelaxed Cell Vector: [28.08433525264263, 0.0, 28.08433525264263, 0.0, 0.0, 28.08433525264263] Unrelaxed Cell Energy: -854.7995948128065 Energy of Unrelaxed Cell With Vacancy: -854.7995948128065 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:37 -851.380396* 0.2612 FIRE: 1 16:24:37 -851.389042* 0.2543 FIRE: 2 16:24:37 -851.405375* 0.2407 FIRE: 3 16:24:37 -851.427603* 0.2208 FIRE: 4 16:24:37 -851.453328* 0.1952 FIRE: 5 16:24:37 -851.479856* 0.1645 FIRE: 6 16:24:37 -851.504552* 0.1297 FIRE: 7 16:24:37 -851.525196* 0.0922 FIRE: 8 16:24:37 -851.541553* 0.0492 FIRE: 9 16:24:37 -851.551231* 0.0461 FIRE: 10 16:24:37 -851.553676* 0.0459 FIRE: 11 16:24:37 -851.554074* 0.0454 FIRE: 12 16:24:37 -851.554846* 0.0443 FIRE: 13 16:24:37 -851.555949* 0.0426 FIRE: 14 16:24:37 -851.557321* 0.0405 FIRE: 15 16:24:37 -851.558889* 0.0379 FIRE: 16 16:24:37 -851.560566* 0.0349 FIRE: 17 16:24:37 -851.562267* 0.0315 FIRE: 18 16:24:37 -851.564077* 0.0274 FIRE: 19 16:24:37 -851.565875* 0.0225 FIRE: 20 16:24:37 -851.567509* 0.0169 FIRE: 21 16:24:37 -851.568826* 0.0108 FIRE: 22 16:24:37 -851.569756* 0.0185 FIRE: 23 16:24:37 -851.570383* 0.0247 FIRE: 24 16:24:37 -851.570930* 0.0285 FIRE: 25 16:24:37 -851.571641* 0.0288 FIRE: 26 16:24:37 -851.572635* 0.0252 FIRE: 27 16:24:37 -851.573766* 0.0172 FIRE: 28 16:24:37 -851.574596* 0.0066 FIRE: 29 16:24:37 -851.574671* 0.0086 FIRE: 30 16:24:37 -851.574725* 0.0083 FIRE: 31 16:24:37 -851.574827* 0.0077 FIRE: 32 16:24:37 -851.574965* 0.0069 FIRE: 33 16:24:37 -851.575124* 0.0059 FIRE: 34 16:24:37 -851.575289* 0.0047 FIRE: 35 16:24:37 -851.575445* 0.0034 FIRE: 36 16:24:37 -851.575583* 0.0034 FIRE: 37 16:24:37 -851.575710* 0.0035 FIRE: 38 16:24:37 -851.575823* 0.0033 FIRE: 39 16:24:37 -851.575922* 0.0028 FIRE: 40 16:24:37 -851.576008* 0.0024 FIRE: 41 16:24:37 -851.576073* 0.0019 FIRE: 42 16:24:37 -851.576098* 0.0016 FIRE: 43 16:24:37 -851.576101* 0.0016 FIRE: 44 16:24:38 -851.576106* 0.0015 FIRE: 45 16:24:38 -851.576113* 0.0015 FIRE: 46 16:24:38 -851.576122* 0.0014 FIRE: 47 16:24:38 -851.576132* 0.0014 FIRE: 48 16:24:38 -851.576142* 0.0013 FIRE: 49 16:24:38 -851.576153* 0.0012 FIRE: 50 16:24:38 -851.576164* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513631 Iterations: 316 Function evaluations: 589 Current VFE: 1.5136312992899548 Energy of Supercell: -854.7995948128065 Unrelaxed Cell Volume: 22150.95455857088 Current Relaxed Cell Volume: 22141.748996128703 Current Relaxation Volume: 9.205562442177325 Current Cell: [[2.80804460e+01 0.00000000e+00 0.00000000e+00] [3.04872846e-05 2.80804428e+01 0.00000000e+00] [3.22319442e-05 4.44970322e-05 2.80804439e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:47 -851.576364* 0.0011 FIRE: 1 16:24:47 -851.576365* 0.0011 FIRE: 2 16:24:47 -851.576367* 0.0011 FIRE: 3 16:24:47 -851.576370* 0.0010 FIRE: 4 16:24:47 -851.576373* 0.0010 FIRE: 5 16:24:47 -851.576378* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513618 Iterations: 277 Function evaluations: 526 Current VFE: 1.5136180832478203 Energy of Supercell: -854.7995948128065 Unrelaxed Cell Volume: 22150.95455857088 Current Relaxed Cell Volume: 22141.74094215914 Current Relaxation Volume: 9.213616411740077 Current Cell: [[ 2.80804436e+01 0.00000000e+00 0.00000000e+00] [ 2.52172621e-07 2.80804393e+01 0.00000000e+00] [-9.15721109e-07 -1.68923147e-07 2.80804396e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:56 -851.576378* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513618 Iterations: 131 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:00 -851.576378* 0.0009 FIRE: 1 16:25:00 -851.576378* 0.0009 FIRE: 2 16:25:00 -851.576380* 0.0009 FIRE: 3 16:25:00 -851.576382* 0.0009 FIRE: 4 16:25:00 -851.576384* 0.0009 FIRE: 5 16:25:00 -851.576387* 0.0008 FIRE: 6 16:25:00 -851.576391* 0.0008 FIRE: 7 16:25:00 -851.576395* 0.0007 FIRE: 8 16:25:00 -851.576399* 0.0006 FIRE: 9 16:25:00 -851.576404* 0.0005 FIRE: 10 16:25:00 -851.576409* 0.0004 FIRE: 11 16:25:00 -851.576415* 0.0004 FIRE: 12 16:25:00 -851.576421* 0.0004 FIRE: 13 16:25:00 -851.576426* 0.0003 FIRE: 14 16:25:00 -851.576432* 0.0003 FIRE: 15 16:25:00 -851.576437* 0.0003 FIRE: 16 16:25:00 -851.576442* 0.0003 FIRE: 17 16:25:00 -851.576445* 0.0002 FIRE: 18 16:25:00 -851.576446* 0.0001 FIRE: 19 16:25:00 -851.576446* 0.0001 FIRE: 20 16:25:00 -851.576446* 0.0001 Optimization terminated successfully. Current function value: 1.513549 Iterations: 191 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5135493139050595 Vacancy Formation Energy (unrelaxed): 1.709599189626715 Unrelaxed Cell Volume: 22150.95455857088 Relaxed Cell Volume: 22141.74094215914 Relaxation Volume: 9.213616411740077 Relaxed Cell Vector: [28.08041460872787, 2.5670975275871073e-07, 28.080414303859857, -9.024397842415338e-07, -1.736185417710904e-07, 28.080412665332588] Unrelaxed Cell Vector: [28.08433525264263, 0.0, 28.08433525264263, 0.0, 0.0, 28.08433525264263] Relaxed Cell: [[ 2.80804146e+01 0.00000000e+00 0.00000000e+00] [ 2.56709753e-07 2.80804143e+01 0.00000000e+00] [-9.02439784e-07 -1.73618542e-07 2.80804127e+01]] Unrelaxed Cell: [[28.08433525 0. 0. ] [ 0. 28.08433525 0. ] [ 0. 0. 28.08433525]] Supercell Size: 6 Unrelaxed Cell: [[33.7012023 0. 0. ] [ 0. 33.7012023 0. ] [ 0. 0. 33.7012023]] Unrelaxed Cell Vector: [33.70120230317116, 0.0, 33.70120230317116, 0.0, 0.0, 33.70120230317116] Unrelaxed Cell Energy: -1477.0936998355517 Energy of Unrelaxed Cell With Vacancy: -1477.0936998355517 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:06 -1473.674501* 0.2612 FIRE: 1 16:25:06 -1473.683147* 0.2543 FIRE: 2 16:25:06 -1473.699480* 0.2407 FIRE: 3 16:25:06 -1473.721708* 0.2208 FIRE: 4 16:25:06 -1473.747433* 0.1952 FIRE: 5 16:25:06 -1473.773961* 0.1645 FIRE: 6 16:25:06 -1473.798657* 0.1297 FIRE: 7 16:25:06 -1473.819301* 0.0922 FIRE: 8 16:25:06 -1473.835657* 0.0492 FIRE: 9 16:25:06 -1473.845333* 0.0461 FIRE: 10 16:25:06 -1473.847774* 0.0459 FIRE: 11 16:25:06 -1473.848171* 0.0454 FIRE: 12 16:25:06 -1473.848943* 0.0443 FIRE: 13 16:25:06 -1473.850046* 0.0426 FIRE: 14 16:25:06 -1473.851418* 0.0405 FIRE: 15 16:25:06 -1473.852985* 0.0379 FIRE: 16 16:25:06 -1473.854662* 0.0349 FIRE: 17 16:25:06 -1473.856364* 0.0315 FIRE: 18 16:25:06 -1473.858174* 0.0274 FIRE: 19 16:25:06 -1473.859974* 0.0225 FIRE: 20 16:25:06 -1473.861611* 0.0169 FIRE: 21 16:25:06 -1473.862935* 0.0108 FIRE: 22 16:25:06 -1473.863874* 0.0185 FIRE: 23 16:25:06 -1473.864514* 0.0247 FIRE: 24 16:25:06 -1473.865074* 0.0285 FIRE: 25 16:25:06 -1473.865795* 0.0289 FIRE: 26 16:25:06 -1473.866786* 0.0252 FIRE: 27 16:25:06 -1473.867892* 0.0172 FIRE: 28 16:25:06 -1473.868673* 0.0064 FIRE: 29 16:25:06 -1473.868693* 0.0086 FIRE: 30 16:25:06 -1473.868750* 0.0083 FIRE: 31 16:25:06 -1473.868858* 0.0078 FIRE: 32 16:25:06 -1473.869004* 0.0069 FIRE: 33 16:25:06 -1473.869174* 0.0059 FIRE: 34 16:25:06 -1473.869351* 0.0047 FIRE: 35 16:25:06 -1473.869520* 0.0034 FIRE: 36 16:25:06 -1473.869672* 0.0035 FIRE: 37 16:25:06 -1473.869816* 0.0036 FIRE: 38 16:25:06 -1473.869947* 0.0034 FIRE: 39 16:25:06 -1473.870065* 0.0030 FIRE: 40 16:25:06 -1473.870173* 0.0025 FIRE: 41 16:25:06 -1473.870264* 0.0019 FIRE: 42 16:25:06 -1473.870320* 0.0016 FIRE: 43 16:25:06 -1473.870329* 0.0032 FIRE: 44 16:25:06 -1473.870334* 0.0032 FIRE: 45 16:25:06 -1473.870344* 0.0030 FIRE: 46 16:25:06 -1473.870358* 0.0029 FIRE: 47 16:25:06 -1473.870375* 0.0026 FIRE: 48 16:25:06 -1473.870394* 0.0023 FIRE: 49 16:25:06 -1473.870414* 0.0020 FIRE: 50 16:25:06 -1473.870434* 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: 1.513551 Iterations: 391 Function evaluations: 704 Current VFE: 1.5135511885791857 Energy of Supercell: -1477.0936998355517 Unrelaxed Cell Volume: 38276.84947721051 Current Relaxed Cell Volume: 38267.66975307134 Current Relaxation Volume: 9.179724139168684 Current Cell: [[ 3.36985064e+01 0.00000000e+00 0.00000000e+00] [-1.33139802e-06 3.36985094e+01 0.00000000e+00] [-1.04219764e-07 8.24033649e-07 3.36985081e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:24 -1473.870549* 0.0017 FIRE: 1 16:25:24 -1473.870551* 0.0017 FIRE: 2 16:25:24 -1473.870555* 0.0016 FIRE: 3 16:25:24 -1473.870561* 0.0016 FIRE: 4 16:25:24 -1473.870568* 0.0015 FIRE: 5 16:25:24 -1473.870576* 0.0014 FIRE: 6 16:25:24 -1473.870585* 0.0013 FIRE: 7 16:25:24 -1473.870595* 0.0012 FIRE: 8 16:25:24 -1473.870606* 0.0011 FIRE: 9 16:25:24 -1473.870619* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513482 Iterations: 148 Function evaluations: 335 Current VFE: 1.5134817252358062 Energy of Supercell: -1477.0936998355517 Unrelaxed Cell Volume: 38276.84947721051 Current Relaxed Cell Volume: 38267.63913396356 Current Relaxation Volume: 9.210343246952107 Current Cell: [[ 3.36984998e+01 0.00000000e+00 0.00000000e+00] [-1.32060226e-06 3.36984983e+01 0.00000000e+00] [-1.06650403e-07 8.33583733e-07 3.36984989e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:31 -1473.870619* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.513482 Iterations: 129 Function evaluations: 315 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:38 -1473.870619* 0.0009 FIRE: 1 16:25:38 -1473.870620* 0.0009 FIRE: 2 16:25:38 -1473.870621* 0.0009 FIRE: 3 16:25:38 -1473.870623* 0.0009 FIRE: 4 16:25:38 -1473.870626* 0.0008 FIRE: 5 16:25:38 -1473.870630* 0.0008 FIRE: 6 16:25:38 -1473.870634* 0.0007 FIRE: 7 16:25:38 -1473.870639* 0.0007 FIRE: 8 16:25:38 -1473.870644* 0.0006 FIRE: 9 16:25:38 -1473.870650* 0.0005 FIRE: 10 16:25:38 -1473.870658* 0.0005 FIRE: 11 16:25:38 -1473.870666* 0.0005 FIRE: 12 16:25:38 -1473.870675* 0.0004 FIRE: 13 16:25:38 -1473.870685* 0.0004 FIRE: 14 16:25:38 -1473.870696* 0.0004 FIRE: 15 16:25:38 -1473.870706* 0.0004 FIRE: 16 16:25:38 -1473.870717* 0.0003 FIRE: 17 16:25:38 -1473.870726* 0.0002 FIRE: 18 16:25:38 -1473.870733* 0.0001 FIRE: 19 16:25:38 -1473.870736* 0.0001 FIRE: 20 16:25:38 -1473.870734* 0.0002 Optimization terminated successfully. Current function value: 1.513367 Iterations: 193 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5133665543905863 Vacancy Formation Energy (unrelaxed): 1.7095991896180749 Unrelaxed Cell Volume: 38276.84947721051 Relaxed Cell Volume: 38267.63913396356 Relaxation Volume: 9.210343246952107 Relaxed Cell Vector: [33.69847795190326, -1.3586532404583837e-06, 33.69847793580038, -1.0561783284213706e-07, 8.417879508492261e-07, 33.69847796227896] Unrelaxed Cell Vector: [33.70120230317116, 0.0, 33.70120230317116, 0.0, 0.0, 33.70120230317116] Relaxed Cell: [[ 3.36984780e+01 0.00000000e+00 0.00000000e+00] [-1.35865324e-06 3.36984779e+01 0.00000000e+00] [-1.05617833e-07 8.41787951e-07 3.36984780e+01]] Unrelaxed Cell: [[33.7012023 0. 0. ] [ 0. 33.7012023 0. ] [ 0. 0. 33.7012023]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7095991896248393, 1.709599189626715, 1.7095991896180749] Formation Energy By Size: [1.514275396375922, 1.5135493139050595, 1.5133665543905863] Relaxation Volume By Size: [9.36260004952419, 9.213616411740077, 9.210343246952107] [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: [1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, -2.45984592e-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: [1.5142754 1.51354931] Fitting Results: (array([1.51278752, 0.09522393]), 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: [9.36260005 9.21361641] Fitting Results: (array([ 9.05730571, 19.53883774]), 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: [1.70959919 1.70959919] Fitting Results: (array([1.70959919e+00, 2.56367457e-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: [1.51354931 1.51336655] Fitting Results: (array([1.51311551, 0.05422535]), 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: [9.21361641 9.21034325] Fitting Results: (array([9.20584714, 0.97115878]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([1.70959919e+00, 4.68443459e-10]), array([2.73819475e-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: [1.5142754 1.51354931 1.51336655] Fitting Results: (array([1.51293178, 0.08479808]), array([5.83055328e-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: [9.36260005 9.21361641 9.21034325] Fitting Results: (array([ 9.12263587, 14.81711531]), array([0.00119588]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, 1.47490234e-08, -4.95771568e-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: [1.5142754 1.51354931 1.51336655] Fitting Results: (array([ 1.51338051, -0.12358794, 0.72344303]), 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: [9.36260005 9.21361641 9.21034325] Fitting Results: (array([ 9.32586075, -79.55797154, 327.63714724]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, 8.00581082e-09, -9.58329508e-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: [1.5142754 1.51354931 1.51336655] Fitting Results: (array([ 1.51330333, -0.02518919, 1.39841984]), 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: [9.36260005 9.21361641 9.21034325] Fitting Results: (array([ 9.29090906, -34.99456609, 633.3246328 ]), 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: [1.70959919 1.70959919 1.70959919] Fitting Results: (array([ 1.70959919e+00, 5.79078292e-09, -2.55526671e-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: [1.5142754 1.51354931 1.51336655] Fitting Results: (array([1.51325361, 0.00713309, 3.72871297]), 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: [9.36260005 9.21361641 9.21034325] Fitting Results: (array([ 9.2683909 , -20.35626362, 1688.681539 ]), 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: [[1.7095991896286817, 1.7095991896062066], [1.7095991896187976], [1.7095991895880471], [1.709599189593336], [1.709599189596742]] Formation Energy Fits By Size: [[1.5127875224602192, 1.5131155111014745], [1.512931775477437], [1.5133805085467271], [1.5133033330586176], [1.5132536115820026]] Relaxation Volume Fits By Size: [[9.057305709802643, 9.205847141474127], [9.122635867634857], [9.325860748519963], [9.290909057967893], [9.268390902177904]] [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" 1.7095991896062066 "source-unit" "eV" "source-std-uncert-value" 0.00011517084521983776 } "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" 5.616867050528526 "source-unit" "angstrom" } "host-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "host-c" { "source-value" 5.616867050528526 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7095991896252012 "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" 5.616867050528526 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.616867050528526 "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" [ "Ca" ] } } { "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" 1.5131155111014745 "source-unit" "eV" "source-std-uncert-value" 0.00028894284829198753 } "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" 5.616867050528526 "source-unit" "angstrom" } "host-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "host-c" { "source-value" 5.616867050528526 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.7095991896252012 "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" 5.616867050528526 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.616867050528526 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.205847141474127 "source-unit" "angstrom^3" "source-std-uncert-value" 0.13976486873765948 } "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" 5.616867050528526 "source-unit" "angstrom" } "host-b" { "source-value" 5.616867050528526 "source-unit" "angstrom" } "host-c" { "source-value" 5.616867050528526 "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" [ "Ca" ] } } ]