Reconstructing an all-electron local potential from PAW

[g.nolan]

Hello,

I'm trying to reconstruct the all-electron local potential to a fine-FFT grid (in simulations using the PAW method). Does VASP 6 have a built-in implementation of this? Functionally, I'm hoping there's an equivalent to the LAECHG tag for generating an all-electron form of the LOCPOT file.

For context - I want to use the all-electron potential for simulating electron microscopy scans, which requires an accurate potential near nuclei.

[henrique_miranda]

We don't have this feature currently implemented in VASP. It should, in principle, be possible to do it.
Certainly, one difficulty will be that a very dense FFT real space grid is required to represent the AE potential.

[henrique_miranda]

From your question what I understand is that you would like to have Eq. 41 from https://doi.org/10.1103/PhysRevB.50.17953 written on a regular FFT grid.
If not then maybe you could write down the formula or refer to an equation in the literature.
We can add this to our feature request list.