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a65f762 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 | 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
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