[Octopus-users] Charge normalization
Neil Bushong
bushong@physics.ucsd.edu
Wed, 15 Sep 2004 18:47:09 -0700 (PDT)
Could anyone tell me what normalization scheme octopus uses for its
output? As an example, I have done a run using the inp file provided with
the octopus 1.4a source code, using the following output options:
OutputDensity = yes
OutputPlaneX = yes
OutputDX = yes
When I add up the total charge in the main block of the file density-1.dx,
I get 10.9766 (Na's atomic number, obviously). The charge density in the
file density-1.x=0 differs at each point by a factor of 606.96, the
significance of which eludes me. What are the exact normalization schemes
for the files density-1.dx and density-1.x=0?
Thank you in advance,
Neil Bushong