TRSM method in calculation of formation energy in charged defect

[tug03990]

Hi,

I'd like to try to implement so-called "transfer to real state" (TRSM) method in VASP. The method is about how to calculate formation energy of low-dimensional charged defect. If any is interested in, please refer to this paper 10.1103/PhysRevB.101.165306.

The trick is that, on their proposed self-consistent loop, they add the CBM charge density of host CBM to the total charge density in every self-consistent loop. They seem to have the implementation on PWMAT (another DFT software). I wonder if we can implement this on VASP. Thanks in advance.

[henrique_miranda]

Hi,

It is always possible to implement new features.
However, as you can imagine, we have our own internal list of features which we want to provide.
We try to prioritize the best features that bring benefit to most users.

I am not sure about your question but I'll try to answer:
Currently we are not planing to implement this particular feature.
If you want to implement it you can think about these steps:
- What input will be needed in the INCAR file
- How many runs (and which type) does the user need to do?
- What are the intermediate files (if any)
- Where will you need to change the code
If you have a working patch to add this feature to VASP let us know.

Kind regards,
Henrique Miranda