| SystemName Diamond | |
| SystemLabel siesta | |
| NumberOfAtoms 2 | |
| NumberOfSpecies 1 | |
| %block ChemicalSpeciesLabel | |
| 1 6 C | |
| %endblock ChemicalSpeciesLabel | |
| LatticeConstant 3.567 Ang | |
| %block LatticeVectors | |
| 0.0 0.5 0.5 | |
| 0.5 0.0 0.5 | |
| 0.5 0.5 0.0 | |
| %endblock LatticeVectors | |
| AtomicCoordinatesFormat Fractional | |
| %block AtomicCoordinatesAndAtomicSpecies | |
| 0.00 0.00 0.00 1 | |
| 0.25 0.25 0.25 1 | |
| %endblock AtomicCoordinatesAndAtomicSpecies | |
| PAO.BasisSize DZP | |
| PAO.BasisType nodes | |
| %block PAO.Basis | |
| C 2 | |
| n=2 0 2 | |
| 0.000 0.000 | |
| 1.000 1.000 | |
| n=2 1 2 P | |
| 0.000 0.000 | |
| 1.000 1.000 | |
| %endblock PAO.Basis | |
| %block kgrid_Monkhorst_Pack | |
| 4 0 0 0.0 | |
| 0 4 0 0.0 | |
| 0 0 4 0.0 | |
| %endblock kgrid_Monkhorst_Pack | |
| SolutionMethod diagon | |
| OccupationFunction MP | |
| ElectronicTemperature 0.0000 eV | |
| MaxSCFIterations 300 | |
| MeshCutoff 320.0 Ry | |
| DM.Tolerance 1.E-6 | |
| SCF.H.Converge F | |
| UseSaveData F | |
| DM.UseSaveDM F | |
| SpinOrbit F | |
| Diag.ParallelOverK T | |