Format of volume list

[tolsen]

Hi

I would like to compare charge densities of excited state and ground state calculations, but the bader program will assign different atomic volumes for ground and excited charge densities. Is there a simple way to enforce certain atomic volumes so the program simply sums up the charge in the given volumes? I am not sure if the -p sel_atom does the job, but if so what should be the format of the volume list? (I would like to use the volumes determined in a previous bader analysis)

Regards Thomas

[graeme]

Yes you can do this by using your ground state as a reference, from which the volumes are determined, and the excited state to add up the charge. To do this, use:

bader -ref ground_state_density excited_state_density

You can also use the -p atom_index or -p bader_index which will write a grid with a number at each lattice point indicating the atomic or bader volume index respectively. This is a good option if you want to use your own scripts and the bader volumes. But the first option is the simplest and seems to be exactly what you want.

[tolsen]

Thanks!

This was exactly what I needed

BR
Thomas