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Dear all,

I was hoping to find some information on how VASP applies a balancing charge to a charged unit cell. Is it simply a -n charge evenly distributed over the grid (where n is the total charge on the unit cell)? Or is there a more subtle approach to shielding each unit cell from the electrostatics of its neighbours? I tried looking in the VASP manual but it's a bit vague on how the charge is actually applied.

Thanks in advance.

Alexander Whiteside

Hi Alexander,
it should be uniform. There is no shielding of neighbours (I did some checks on that with vasp 4.6 some years ago).

Cheers,

Alex

Thanks, I had suspected but it's good to get confirmation.