Ok, but allowing the system to relax with the ghost? I mean, would not the
ghost atom have any (artificial) affect to the final optimized geometry?
[]s,
Roberto Veiga
----- Original Message ----
From: Oleksandr Voznyy <[EMAIL PROTECTED]>
To: SIESTA-L@listserv.uam.es
Sent: Wednesday, August 6, 2008 12:12:58 PM
Subject: Re: [SIESTA-L] Vacancy formation energy
> thank you. However, in this case, I think we will have some undesirable
> contribution to the formation energy thanks to the basis set
> superposition error, don't you think so?
You have to calculate E(63) with the ghost atom in place of the vacancy.
P.S. E(64)/64 should be equal (or very close) to E(1) if you have a well
converged calculation.
