
This directory contains a patch for denchar-1.4 and 
grid2cube-1.1.1 in siesta-3.1 that adds support 
for non-orthogonal cells. The modified versions 
generate Gaussian Cube files on real-space grid. 
To apply the patch execute the following command 
in the directory where you have siesta-3.1:

% patch -p0 -i siesta-3.1-patch

Use the following keywords in siesta input file:

WaveFuncKPointsScale ReciprocalLatticeVectors
%block WaveFuncKPoints
0.000  0.000  0.000
%endblock WaveFuncKPoints
WriteDenchar T
SaveRho T
SaveElectrostaticPotential T
SaveTotalPotential T
MeshCutoff 240.0 Ry

Then run denchar for wavefunctions and grid2cube for 
charge density and potentials. In denchar input file, 
use keywords LatticeConstant and LatticeVectors same as 
in siesta input file. Keywords Denchar.{Min|Max}{X|Y|Z} 
will be ignored. In grid2cube input file, 3rd and 4th 
lines (shift of the origin of coordinates and nskip) 
will be ignored.

There is also irrbz.py that extracts irreducible wedge 
from siesta output files prefix.KP and prefix.EIG. 
This is needed because siesta reduces k-points by 
time-reversal symmetry only.
