UT theoretical chemistry code forum

The current density value need to be divided by the cell volume.

Great! Thanks!

Thanks! I've continued with the testing. Indeed is due to the grid.
It seems a fine grid is needed to get converged volume values.

When I used a coarse grid I got the two different kind of atoms with distinctively different volumes, and all of the atoms of the same kind with the same volume. Which ...

Hi,
I recently discovered the critical point calculation option.
The charge density at the critical point, and to which atoms the bonding belongs to, would be great information to have.

Thanks, and all the best

Hi!,
How is the voronoi tesselation performed?
I have a perfect (unrelaxed) bcc structure with 2 different kinds of atoms and I get different Voronoi volume values for them.

Thanks, and all the best