Hi Arindam,

I'm unaware of being able to calculate Auger properties in VASP, which is probably because it is actually a very hard thing to calculate in that sort of code.

Auger transitions (as I am sure you know in more detail than me!) typically involve transitions towards low-lying core holes.

These core-level states are typically pseudised out of a VASP calculation, since it is a pseudopotential code, and I am not aware of any excited-state (constrained to include core hole effect) pseudopotentials for VASP.

In short, this means that you probably can't even accurately calculate the Auger energy by standard; so even taking those and doing a qualitative fit to a toy model wouldn't work.

In principle, one can use PAW reconstruction to recover all-electron core-level properties from pseudised wavefunctions (see the first paper on PAW by Blöchl), but I am unaware of this being a VASP feature (the PAW pseudopotentisls are based off of the second PAW paper by Blöchl), although it is implemented for certain properties in CASTEP, which is now free for academics.

Ultimately, I would say (possibly unhelpfully!) that I am unaware of any calculations of Auger recombination using VASP, but that you might want to investigate other codes.

Additionally, lifetimes typically require additional many-body effects, rather than the single particle picture of standard Kohn Sham Time Independent DFT, so the sort of calculations younare interested in may be... very ambitious!

Best of luck, and hope that helps explain the lack of answers so far!

Robert