AFAIK, the charge density is in units of (Bohr radii)^{-3}. Its integral
over the supercell yields the number of valence electrons. I don't
think this is converted anywhere to other units. I hpoe so, at least.
P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Sc
Paul,
The units are (a.u.)^-3. If you sum up all the values on the
real-space grid and multiply by the volume element dV in atomic units
you should get the number of electrons in the unit cell. (dV =
V/Nx/Ny/Nz, where V is the unit cell volume, Nx, Ny, Nz are dimensions
of the real-space grid).
B
To All,
I think I know the answer to this question, but I'd like an expert opinion,
nonetheless.
What are the units of "isosurface" plotted by XCrySDen using output from
pp.x passed through a .xsf file? I suspect it's something like
normalized total cell charge (i.e., "e=1 times the numbe
