GENERAL INFO
| Title: | Sample calculation |
| Program: | Siesta v4.1-b4 |
| Author: | John Doe |
| Formula: | H2O |
| Calculation type: | Geometry optimization |
| Method(s): | DFT |
| Functional: |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | Water molecule Broyden Optimization | |
| SystemLabel | h2o_op_broyden | |
| LongOutput | false | |
| NumberOfSpecies | 2 | |
| WriteDenChar | false | |
| WriteMullikenPop | 0 | |
| MatelNRTAB | 1024 | |
| MeshCutOff | 50 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 1000 | |
| MinSCFIterations | 0 | |
| DM.NumberPulay | 3 | |
| DM.NumberBroyden | 0 | |
| DM.MixSCF1 | true | |
| DM.PulayOnFile | false | |
| DM.MixingWeight | 0.25 | |
| 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 | 0.0019 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.NumCGSteps | 40 | |
| MD.Steps | 40 | |
| MD.MaxCGDispl | 0.2 | Bohr |
| MD.MaxDispl | 0.2 | Bohr |
| MD.MaxForceTol | 0.000389 | Ry / Bohr |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 235.378 | ų |
Kpoint list
| 1 | 0 | 0 |
| 0 | 1 | 0 |
| 0 | 0 | 1 |
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 1 |
Energies
| Ebs | -103.9342129 | eV |
| Ekin | 349.7196983 | eV |
| Uscf | 380.8667154 | eV |
| Eldau | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Enegf | 0.0000000 | eV |
| Exc | -112.6333465 | eV |
| I-e | -1067.8143569 | eV |
| I-I | -15.9900726 | eV |
| Ekinion | 0.0000000 | eV |
| Etot | -465.8513623 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| -2.563145 | -2.552668 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 12 |
| Timing | |
|---|---|
| Start | 2023-01-19T14-47-02 |
| End | 2023-01-19T14-47-04 |
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