[CPMD-list] Density Cubefile

[Dr. Balasubramanian Sundaram]

Dear All,
   I am getting the RHO_TOT.cube file for a bulk system (with 3-d PBC) 
in liquid state through the PROP keyword. I am able to understand the 
header portion of this file, as containing the origin (lowerleft corner 
in the source code), the grid spacing, the ion coordinates, followed by
the density values in 2-column format. (z is the innermost loop, y is 
the middle one, and x is the outermost loop).

   I need help in figuring out the actual x,y,z coordinates of each of 
the grid point. And how the charge density grid is mapped onto the ion
coordinates.

   Specifically I am trying to reproduce the result of Laasonen, Sprik
and
Parrinello, JCP (1993) to obtain the molecular dipole moment of water
molecules
in liquid water, as a learning exercise. I realize that it is possible
to 
get this information from the Wannier+Ion centers as well, but I need to
obtain
it from the charge density+Ion Centers.

Thanks!

Best Regards,
Bala