| Re: Charged Defects Formation Energy Correction ( No.1 )|
- Date: 2023/10/27 14:19
- Name: T. Ozaki
> After analyzing my results, I have observed a small difference in the formation energy (0.06 eV)
> applying this procedure for the same system using scf.ProExpn.VNA turned off and on.
> I would greatly appreciate any insights or explanations about this discrepancy, in particular because
> I optimized the lattice parameter with scf.ProExpn.VNA turned on.
In case of scf.ProExpn.VNA=off, the accuracy is controlled by scf.energycutoff,
while for scf.ProExpn.VNA=on, it is controlled by scf.BufferL.VNA (default:6) and scf.RadialF.VNA (default: 12).
As those parameters are set to severer, the two computational results are getting closer.
The difference of 0.06 eV might be within a variation we expect.
> Furthermore, as for the Freysoldt approach, I would like to know if considering
> just the Hartree contribution (without including the electrostatic ionic interactions)
> in the potential alignment term is accurate enough.
The neutral atom potential method is a nice way to bypass the use of the Ewald method as discussed in
The long range Coulomb interaction is included only in the Hartree potential of the difference charge.
So, I think that the elimination of spurious long range interaction needs to be considered only for
the Hartree potential.
| Re: Charged Defects Formation Energy Correction ( No.2 )|
- Date: 2023/11/02 21:54
- Name: Marc <email@example.com>
- References: Correction
- Dear Professor Ozaki,
I greatly appreciate your response. Everything is now much clearer to me.