
SystemLabel     benzene
NumberOfSpecies 2

%block ChemicalSpeciesLabel
1 6 C
2 1 H
%endblock ChemicalSpeciesLabel

Denchar.TypeOfRun 3D
Denchar.PlotCharge F
Denchar.PlotWaveFunctions T
Denchar.CoorUnits Bohr
Denchar.NumberPointsX 128
Denchar.NumberPointsY 72
Denchar.NumberPointsZ 144
Denchar.MinX  0.000000000 Bohr
Denchar.MaxX 25.715286416 Bohr
Denchar.MinY  0.000000000 Bohr
Denchar.MaxY 14.294791031 Bohr
Denchar.MinZ  0.000000000 Bohr
Denchar.MaxZ 28.087960690 Bohr

## Note that the MaxX, MaxY and MaxZ values above are 1 grid point smaller
## than the Lattice vectors defined in the "in" file. This is because
## Denchar uses a general grid but siesta2bgw requires periodic grid to do 
## FFT on. See the difference between general to periodic grids: 
## http://www.xcrysden.org/doc/XSF.html
