Reconstructing an all-electron local potential from PAW
Posted: 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.
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.