VASP was used for structure optimization and JDFTX was used for constant-potential calculation

[moyulyy]

Dear, Shankar,

I know that vasp and jdftx use different pseudopotentials, especially the implicit solvation model required in the constant-potential calculation of jdftx. Therefore, there are slight differences in the calculation of the same structure between the two kinds of software, and I want to clarify this difference.

I have compared several systems with vasp and jdftx, and they do show very small differences in geometry. However, how should this difference be assessed for the broader system?

Specifically, I first obtained a convergent CONTCAR by using VASP optimization calculation, and then carried out a single point calculation by applying a series of potentials using jdftx to obtain the energy and electronic structure characteristics under different voltages. How do you evaluate the error of this method?

Do you advocate such an approach? Or, do you know of any jobs that have used this strategy?

In addition, do you have any suggestions for the calculation of about 400 atomic systems?

best, lyy