I guessed it's electron charge, but in my system I have 128 C atoms, each carbon has 4 electrons so the total charge should be 512 electrons but RHO file shows 29070.4 . The supercell volume is 8762.95A and its mesh is 150x150x150. I don't know have can I relate these numbers to each other.
Abbas On Thu, Dec 22, 2011 at 2:19 PM, Scott Beckman <[email protected]> wrote: > > I believe that the unit is electron charge. (I might be wrong, but this > would make the most sense.) > > You can test this by summing all of the charge on the xsf grid. If it > adds to an integer and this integer is the number of valence electrons used > in your calculation then this is the correct unit. > > > On 12/22/11 2:52 PM, Abbas Ebnonnasir wrote: > > Dear SIESTA users, > > I converted the RHO file (charge densities) to xsf format using the > rho2xsf code. Now I'm trying to process the xsf file but I don't know what > is the unit of each number there. Can anybody help me to figure it out > please? > > Thanks > > Abbas > >
