questions about using Bader for VASP calculated charge

mjcheng · Post by **mjcheng** » Sat Jun 02, 2007 4:56 am

Hi all,

I am a new user of VASP and Bader. I have several questions about using bader for charge analysis.

(1) If I use US-PP as pseudopotentials to do VASP calculations, then use Bader to get the charge distrubution. Are these data reliable?

(2) Is it possible to get spin distribution by using Bader?

Thanks,
mjc

Post by **graeme** » Sat Jun 02, 2007 4:35 pm

You can only get core charges with the PAW potentials. Using the total charge density is important for accurate charges.

Yes, you can analyze the spin density in the same way as the charge density. It could make sense to use the total charge density to find the Bader volumes, and then add up the spin density in those volumes, using:

bader CHGCAR_spin -ref CHGCAR_total