OK, I found the unit, it is in electrons/bohr**3 and I have to multiply the value of RHO at a given point by the volume/point in the mesh. http://www.mail-archive.com/[email protected]/msg03061.html
Thank Scott Abbas On Thu, Dec 22, 2011 at 3:18 PM, Abbas Ebnonnasir <[email protected] > wrote: > 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 >> >> >
