Reconstructing an all-electron local potential from PAW

Question on input files/tags, interpreting output, etc.

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g.nolan
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Reconstructing an all-electron local potential from PAW

#1 Post by g.nolan » Wed Mar 22, 2023 3:39 pm

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.

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Re: Reconstructing an all-electron local potential from PAW

#2 Post by henrique_miranda » Mon Mar 27, 2023 3:16 pm

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.

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Re: Reconstructing an all-electron local potential from PAW

#3 Post by henrique_miranda » Tue Mar 28, 2023 4:44 pm

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.

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