GENERAL INFO
| Title: | Sample calculation |
| Program: | Siesta v4.1-b4 |
| Author: | John Doe |
| Formula: | CH4 |
| Calculation type: | Geometry optimization |
| Method(s): | DFT |
| Functional: |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | methane fcc With vdW. Pre-packaged molecules | |
| SystemLabel | ch4 | |
| LongOutput | false | |
| NumberOfSpecies | 2 | |
| WriteDenChar | false | |
| WriteMullikenPop | 0 | |
| MatelNRTAB | 1024 | |
| MeshCutOff | 200 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 1000 | |
| MinSCFIterations | 0 | |
| DM.NumberPulay | 5 | |
| DM.NumberBroyden | 0 | |
| DM.MixSCF1 | true | |
| DM.PulayOnFile | false | |
| DM.MixingWeight | 0.15 | |
| DM.OccupancyTolerance | 0 | |
| DM.NumberKick | 0 | |
| DM.KickMixingWeight | 0.5 | |
| SCF.Harris.Converge | false | |
| SCF.Harris.Tolerance | 0.0001 | eV |
| SCF.DM.Converge | true | |
| SCF.DM.Tolerance | 0.0001 | e * ų |
| SCF.EDM.Converge | false | |
| SCF.EDM.Tolerance | 0.001 | e * eV * ų |
| SCF.H.Converge | true | |
| SCF.H.Tolerance | 0.001 | eV |
| SCF.FreeE.Converge | false | |
| SCF.FreeE.Tolerance | 0.0001 | eV |
| DM.UseSaveDM | false | |
| NeglNonOverlapInt | false | |
| SolutionMethod | diagon | |
| ElectronicTemperature | 0.003167 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.NumCGSteps | 30 | |
| MD.Steps | 30 | |
| MD.MaxCGDispl | 0.2 | Bohr |
| MD.MaxDispl | 0.2 | Bohr |
| MD.MaxForceTol | 0.001556 | Ry / Bohr |
| MD.MaxStressTol | 0.000068 | Ry / Bohr³ |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 52.927 | ų |
Kpoint list
| 0 | 5 | 0 |
| 0 | 0 | 5 |
| 5 | 0 | 0 |
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| -0.4462976 | 0.0000000 | 0.0000000 | 0.016 |
| -0.3347232 | 0.1115744 | -0.1115744 | 0.016 |
| -0.2231488 | 0.2231488 | -0.2231488 | 0.016 |
| -0.1115744 | 0.3347232 | -0.3347232 | 0.016 |
| 0.0000000 | 0.4462976 | -0.4462976 | 0.016 |
| -0.3347232 | -0.1115744 | 0.1115744 | 0.016 |
| -0.2231488 | 0.0000000 | 0.0000000 | 0.016 |
| -0.1115744 | 0.1115744 | -0.1115744 | 0.016 |
| 0.0000000 | 0.2231488 | -0.2231488 | 0.016 |
| 0.1115744 | 0.3347232 | -0.3347232 | 0.016 |
| -0.2231488 | -0.2231488 | 0.2231488 | 0.016 |
| -0.1115744 | -0.1115744 | 0.1115744 | 0.016 |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.008 |
| -0.5578720 | 0.1115744 | 0.1115744 | 0.016 |
| -0.4462976 | 0.2231488 | 0.0000000 | 0.016 |
| -0.3347232 | 0.3347232 | -0.1115744 | 0.016 |
| -0.2231488 | 0.4462976 | -0.2231488 | 0.016 |
| -0.1115744 | 0.5578720 | -0.3347232 | 0.016 |
| -0.4462976 | 0.0000000 | 0.2231488 | 0.016 |
| -0.3347232 | 0.1115744 | 0.1115744 | 0.016 |
| -0.2231488 | 0.2231488 | 0.0000000 | 0.016 |
| -0.1115744 | 0.3347232 | -0.1115744 | 0.016 |
| 0.0000000 | 0.4462976 | -0.2231488 | 0.016 |
| -0.3347232 | -0.1115744 | 0.3347232 | 0.016 |
| -0.2231488 | 0.0000000 | 0.2231488 | 0.016 |
| -0.1115744 | 0.1115744 | 0.1115744 | 0.016 |
| 0.0000000 | 0.2231488 | 0.0000000 | 0.016 |
| 0.1115744 | 0.3347232 | -0.1115744 | 0.016 |
| -0.2231488 | -0.2231488 | 0.4462976 | 0.016 |
| -0.1115744 | -0.1115744 | 0.3347232 | 0.016 |
| 0.0000000 | 0.0000000 | 0.2231488 | 0.016 |
| 0.1115744 | 0.1115744 | 0.1115744 | 0.016 |
| 0.2231488 | 0.2231488 | 0.0000000 | 0.016 |
| -0.1115744 | -0.3347232 | 0.5578720 | 0.016 |
| 0.0000000 | -0.2231488 | 0.4462976 | 0.016 |
| 0.1115744 | -0.1115744 | 0.3347232 | 0.016 |
| 0.2231488 | 0.0000000 | 0.2231488 | 0.016 |
| 0.3347232 | 0.1115744 | 0.1115744 | 0.016 |
| -0.6694464 | 0.2231488 | 0.2231488 | 0.016 |
| -0.5578720 | 0.3347232 | 0.1115744 | 0.016 |
| -0.4462976 | 0.4462976 | 0.0000000 | 0.016 |
| -0.3347232 | 0.5578720 | -0.1115744 | 0.016 |
| -0.2231488 | 0.6694464 | -0.2231488 | 0.016 |
| -0.5578720 | 0.1115744 | 0.3347232 | 0.016 |
| -0.4462976 | 0.2231488 | 0.2231488 | 0.016 |
| -0.3347232 | 0.3347232 | 0.1115744 | 0.016 |
| -0.2231488 | 0.4462976 | 0.0000000 | 0.016 |
| -0.1115744 | 0.5578720 | -0.1115744 | 0.016 |
| -0.4462976 | 0.0000000 | 0.4462976 | 0.016 |
| -0.3347232 | 0.1115744 | 0.3347232 | 0.016 |
| -0.2231488 | 0.2231488 | 0.2231488 | 0.016 |
| -0.1115744 | 0.3347232 | 0.1115744 | 0.016 |
| 0.0000000 | 0.4462976 | 0.0000000 | 0.016 |
| -0.3347232 | -0.1115744 | 0.5578720 | 0.016 |
| -0.2231488 | 0.0000000 | 0.4462976 | 0.016 |
| -0.1115744 | 0.1115744 | 0.3347232 | 0.016 |
| 0.0000000 | 0.2231488 | 0.2231488 | 0.016 |
| 0.1115744 | 0.3347232 | 0.1115744 | 0.016 |
| -0.2231488 | -0.2231488 | 0.6694464 | 0.016 |
| -0.1115744 | -0.1115744 | 0.5578720 | 0.016 |
| 0.0000000 | 0.0000000 | 0.4462976 | 0.016 |
| 0.1115744 | 0.1115744 | 0.3347232 | 0.016 |
| 0.2231488 | 0.2231488 | 0.2231488 | 0.016 |
Energies
| Ebs | -105.0745930 | eV |
| Ekin | 170.0397278 | eV |
| Uscf | 108.7349544 | eV |
| Eldau | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Enegf | 0.0000000 | eV |
| Exc | -90.3510705 | eV |
| I-e | -379.2185723 | eV |
| I-I | -30.9087640 | eV |
| Ekinion | 0.0000000 | eV |
| Etot | -221.8974130 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 74.258189 | -4.799643 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 24 |
| Timing | |
|---|---|
| Start | 2023-01-19T14-11-56 |
| End | 2023-01-19T14-12-08 |
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