calculating dipole moments

[willow]

Is it still possible to calculate dipole moments on ions using this program. I have looked in the source code and it appears that this has been possible in the past. Is there a reason that you can no longer generate a dipole.dat file with this code?
Many thanks in advance for any help with this!

[graeme]

There is code in the bader program to integrate the charge in each atomic volume times the distance to the atomic center. This was quite some time ago, but if I remember correctly, we decided not to keep this up because the bader volumes are not neutral. So there is a dipole due to the charge distribution in any one Bader volume, but there will also be dipoles due to charge transfer between the volumes. It was hard to make sense of the dipoles even for a water molecule.

So the integration is easy to do and could be enabled again, but the interpretation is difficult, and we decided not to include it.

[willow]

Dear Graeme,
Thank you for your answer. That makes sense!
Maybe I will look for another way to calculate dipoles on ions in Vasp.
Thanks again