Regarding the DFT potential

[Premkumar Thirumalaisamy]

Dear experts,

 How to copy or save the DFT potential, if I am using VASP for my defect calculations?

 Can it be taken from OUTCAR file?

Any answers or suggestions 

Thank you

[Mit Naik]

Hi,

You will need to convert the potential/charge density to xsf/cube format which can be read by CoFFEE. Maybe this utility will be helpful: https://www.c2x.org.uk/c2x_vasp.html

Best,

Mit

[Samar Fawzy]

Hi, 

Sorry to jump in on this discussion. I have a question related to it.

For PA terms, I need to apply plavg script in utilities to the cube format of the LOCPOTS from a vasp scf calculation, correct?

However, for the Gaussian fitting do should I use CHGCAR or WAVECAR?

Thank you so much.

Samar