GENERAL INFO
| Title: | Sample calculation |
| Program: | Siesta v4.1-b4 |
| Author: | John Doe |
| Formula: | Ge2 |
| Calculation type: | Single point |
| Method(s): | DFT |
| Functional: |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| SystemName | bulk Ge with SOC with various types of WFS output | |
| SystemLabel | ge_fatbands_so | |
| LongOutput | false | |
| NumberOfSpecies | 1 | |
| WriteDenChar | false | |
| WriteMullikenPop | 0 | |
| MatelNRTAB | 1024 | |
| MeshCutOff | 90 | Ry |
| NetCharge | 0 | e |
| MaxSCFIterations | 1000 | |
| MinSCFIterations | 0 | |
| DM.NumberPulay | 3 | |
| DM.NumberBroyden | 0 | |
| DM.MixSCF1 | true | |
| DM.PulayOnFile | false | |
| DM.MixingWeight | 0.3 | |
| 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 | 0.001837 | Ry |
| FixSpin | false | |
| TotalSpin | 0 | e * spin (1/2) |
| MD.BulkModulus | 0.006798 | Ry / Bohr³ |
MOLECULAR INFO
| Cell Volume: | 45.091 | ų |
Kpoint list
| 0 | 4 | 0 |
| 0 | 0 | 4 |
| 4 | 0 | 0 |
| Coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| -0.0735601 | -0.0735601 | -0.0735601 | 0.015625 |
| 0.0735601 | 0.0735601 | -0.2206803 | 0.015625 |
| 0.2206803 | 0.2206803 | -0.3678006 | 0.015625 |
| -0.2206803 | -0.2206803 | 0.0735601 | 0.015625 |
| -0.2206803 | 0.0735601 | 0.0735601 | 0.015625 |
| -0.0735601 | 0.2206803 | -0.0735601 | 0.015625 |
| 0.0735601 | 0.3678006 | -0.2206803 | 0.015625 |
| -0.3678006 | -0.0735601 | 0.2206803 | 0.015625 |
| -0.3678006 | 0.2206803 | 0.2206803 | 0.015625 |
| -0.2206803 | 0.3678006 | 0.0735601 | 0.015625 |
| -0.0735601 | 0.5149208 | -0.0735601 | 0.015625 |
| -0.5149208 | 0.0735601 | 0.3678006 | 0.015625 |
| 0.0735601 | -0.2206803 | -0.2206803 | 0.015625 |
| 0.2206803 | -0.0735601 | -0.3678006 | 0.015625 |
| 0.3678006 | 0.0735601 | -0.5149208 | 0.015625 |
| -0.0735601 | -0.3678006 | -0.0735601 | 0.015625 |
| 0.0735601 | -0.2206803 | 0.0735601 | 0.015625 |
| 0.2206803 | -0.0735601 | -0.0735601 | 0.015625 |
| 0.3678006 | 0.0735601 | -0.2206803 | 0.015625 |
| -0.0735601 | -0.3678006 | 0.2206803 | 0.015625 |
| -0.0735601 | -0.0735601 | 0.2206803 | 0.015625 |
| 0.0735601 | 0.0735601 | 0.0735601 | 0.015625 |
| 0.2206803 | 0.2206803 | -0.0735601 | 0.015625 |
| -0.2206803 | -0.2206803 | 0.3678006 | 0.015625 |
| -0.2206803 | 0.0735601 | 0.3678006 | 0.015625 |
| -0.0735601 | 0.2206803 | 0.2206803 | 0.015625 |
| 0.0735601 | 0.3678006 | 0.0735601 | 0.015625 |
| -0.3678006 | -0.0735601 | 0.5149208 | 0.015625 |
| 0.2206803 | -0.3678006 | -0.0735601 | 0.015625 |
| 0.3678006 | -0.2206803 | -0.2206803 | 0.015625 |
| 0.5149208 | -0.0735601 | -0.3678006 | 0.015625 |
| 0.0735601 | -0.5149208 | 0.0735601 | 0.015625 |
| 0.2206803 | -0.3678006 | 0.2206803 | 0.015625 |
| 0.3678006 | -0.2206803 | 0.0735601 | 0.015625 |
| 0.5149208 | -0.0735601 | -0.0735601 | 0.015625 |
| 0.0735601 | -0.5149208 | 0.3678006 | 0.015625 |
| 0.0735601 | -0.2206803 | 0.3678006 | 0.015625 |
| 0.2206803 | -0.0735601 | 0.2206803 | 0.015625 |
| 0.3678006 | 0.0735601 | 0.0735601 | 0.015625 |
| -0.0735601 | -0.3678006 | 0.5149208 | 0.015625 |
| -0.0735601 | -0.0735601 | 0.5149208 | 0.015625 |
| 0.0735601 | 0.0735601 | 0.3678006 | 0.015625 |
| 0.2206803 | 0.2206803 | 0.2206803 | 0.015625 |
| -0.2206803 | -0.2206803 | 0.6620410 | 0.015625 |
| 0.3678006 | -0.5149208 | 0.0735601 | 0.015625 |
| 0.5149208 | -0.3678006 | -0.0735601 | 0.015625 |
| 0.6620410 | -0.2206803 | -0.2206803 | 0.015625 |
| 0.2206803 | -0.6620410 | 0.2206803 | 0.015625 |
| -0.2206803 | 0.0735601 | -0.2206803 | 0.015625 |
| -0.0735601 | 0.2206803 | -0.3678006 | 0.015625 |
| 0.0735601 | 0.3678006 | -0.5149208 | 0.015625 |
| -0.3678006 | -0.0735601 | -0.0735601 | 0.015625 |
| -0.3678006 | 0.2206803 | -0.0735601 | 0.015625 |
| -0.2206803 | 0.3678006 | -0.2206803 | 0.015625 |
| -0.0735601 | 0.5149208 | -0.3678006 | 0.015625 |
| -0.5149208 | 0.0735601 | 0.0735601 | 0.015625 |
| -0.5149208 | 0.3678006 | 0.0735601 | 0.015625 |
| -0.3678006 | 0.5149208 | -0.0735601 | 0.015625 |
| -0.2206803 | 0.6620410 | -0.2206803 | 0.015625 |
| -0.6620410 | 0.2206803 | 0.2206803 | 0.015625 |
| -0.0735601 | -0.0735601 | -0.3678006 | 0.015625 |
| 0.0735601 | 0.0735601 | -0.5149208 | 0.015625 |
| 0.2206803 | 0.2206803 | -0.6620410 | 0.015625 |
| -0.2206803 | -0.2206803 | -0.2206803 | 0.015625 |
Energies
| Ebs | -74.4481853 | eV |
| Ekin | 76.3697355 | eV |
| Uscf | 15.9074948 | eV |
| Eldau | 0.0000000 | eV |
| Eso | -0.0310419 | eV |
| DUext | 0.0000000 | eV |
| Enegf | 0.0000000 | eV |
| Exc | -155.4987410 | eV |
| I-e | -88.3655111 | eV |
| I-I | -145.8825559 | eV |
| Ekinion | 0.0000000 | eV |
| Etot | -297.5006195 | eV |
Pressure (static)
| Molecule | Solid | Units |
|---|---|---|
| 7.708266 | 6.952988 | kbar |
Timing
| Environment | |
|---|---|
| Mode | Parallel |
| Number of nodes | 24 |
| Timing | |
|---|---|
| Start | 2023-01-19T14-18-35 |
| End | 2023-01-19T14-18-50 |
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