how to obtain all-electron charge distribution

[monty-wang]

Dear Managers, Experts and friends
Happy new year! wish you well in 2020!
According to our research requestment, we need to obtain the all-electron charge distribution and wave function inside core radius instead of PAW treatment. We found that there is “ae wavefunction” and “core charge-density” in POTCAR, may we use this as individual atom all-electron wave function and charge density, then obtain the final all-electron charge distribution and wave function inside and outside core radius in bulk crystal after relaxation and SCF? If so, how to operate it in INCAR and so on?
Any suggestion is appreciated.

Best regards

[martin.schlipf]

In VASP, we reconstruct the AE wave function using the PAW scheme. We work with augmented plane waves schematically written as
PAW wave function = Pseudo wave function + All electron wave function near nucleus - Pseudo wave function near nucleus.

You can find more specifics in the wiki which includes further references to the relevant literature.

To obtain the quantities that you need, please inspect the definition of the CHG and CHGCAR file