How does VASP apply a "balancing charge" to a charged unit cell?

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aw95 · #1 Post by **aw95** » Thu May 27, 2010 4:41 pm

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

alex · #2 Post by **alex** » Fri May 28, 2010 7:08 am

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

aw95 · #3 Post by **aw95** » Thu Jun 03, 2010 12:08 pm

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