[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