I think that there is another issue that may be more important. the orbital
confining cut-off. Are you using the default PAO.EnergyShift = 0.02 Ry? The
default values is way too large...
The results can change a lot if you use larger values. In you case I would
try with 0.01 Ry and 0.001 Ry. The other advantage is that when the shift is
smaller, the BSSE is smaller.
I have seen that if you want to correct for BSSE, the monomer deformation
energies are extremely important.
Best regards,
pablo
----- Original Message -----
From: "Oleksandr Voznyy" <[EMAIL PROTECTED]>
To: <[email protected]>
Sent: Wednesday, August 06, 2008 12:12 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.
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