GENERAL INFO
| Title: | Sample calculation |
| Program: | Siesta v4.1-b4 |
| Author: | John Doe |
| Formula: | C2Mg2O6 |
| Calculation type: | Molecular Dynamics |
| Method(s): | DFT |
| Functional: |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | MgCo3 R-3c -- SZ, 50 R -- NPR at 10 Gpa, 500K | |
| SystemLabel | md_npr | |
| LongOutput | false | |
| NumberOfSpecies | 3 | |
| WriteDenChar | false | |
| WriteMullikenPop | 0 | |
| MatelNRTAB | 1024 | |
| MeshCutOff | 50 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 1000 | |
| MinSCFIterations | 0 | |
| DM.NumberPulay | 0 | |
| DM.NumberBroyden | 4 | |
| DM.MixSCF1 | true | |
| DM.PulayOnFile | false | |
| DM.MixingWeight | 0.1 | |
| 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 | 0.001 | 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 | true | |
| NeglNonOverlapInt | false | |
| SolutionMethod | diagon | |
| ElectronicTemperature | 0.0019 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.InitialTimeStep | 1 | |
| MD.FinalTimeStep | 10 | |
| MD.LengthTimeStep | 0.3 | |
| MD.InitialTemperature | 300 | |
| MD.Quench | false | |
| MD.NoseMass | 100 | |
| MD.ParrinelloRahmanMass | 100 | |
| MD.TargetTemperature | 500 | |
| MD.TargetPressure | 0.00068 | Ry / Bohr³ |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 93.382 | 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 | -605.6834464 | eV |
| Ekin | 2297.0805750 | eV |
| Uscf | 1028.5366210 | eV |
| Eldau | 0.0000000 | eV |
| Eso | 0.0000000 | eV |
| DUext | 0.0000000 | eV |
| Enegf | 0.0000000 | eV |
| Exc | -705.6774830 | eV |
| I-e | -4035.0602911 | eV |
| I-I | -1540.8665746 | eV |
| Ekinion | 0.7869810 | eV |
| Etot | -2955.2001718 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 98.04638 | -215.184212 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 24 |
| Timing | |
|---|---|
| Start | 2023-01-19T14-26-35 |
| End | 2023-01-19T14-26-38 |
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