[xcrysden] isovalue

[Tone Kokalj]

On Thu, 2011-09-15 at 16:28 -0300, Juliana Morbec wrote:

> I am plotting the charge density (3D) of a system, and I am bit
> confused about the relation between the isovalue (isosurface) and the
> total charge density. Please, can someone help me? 
> When I set isovalue = 0.1, what is the value of the total charge
> density? Is the total charge density equal 0.1 electrons/bohr^3? 

xcrysden does not make any assumption on the unit. It simply takes what
is the datafile. This means that the unit was set by the creator of the
datafile. If the datafile creator used the unit of e/bohr^3 then the
isovalue number is in this unit. Instead, if the datafile creator used
the unit of e/Angstrom^3 then the numbers are in this units.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html