Hello there,

I’m currently working on DFT calculations using CASTEP, and I was wondering if there is any way to extract the exchange-correlation potential from a CASTEP run.

I’m aware that the exchange-correlation energy is printed in the .castep output file, but my interest is in obtaining the exchange-correlation potential itself — either as a numerical grid or any form that could be visualized or post-processed.

Is there a way to extract directly or indirectly? 

Any guidance or workaround would be greatly appreciated.

Thank you in advance for your help.