vacuum level

[ling chen]

Hi experts, 

I want to get the vacuum level in CP2K. I used to do it in VASP with a SUBROUTINE GET_VAC_LEVEL.

Can anyone suggest any way to do it in CP2K?

Thank you very much!!!

Kind Regards,

Ling Chen

[Matt Watkins]

Hi Ling Chen,

you need to work similarly to other codes. You run a surface calculation and then observe the steady potential in the vacuum area to identify your zero of potential.

You can dump the potential using &DFT / &PRINT / &V_HARTREE_CUBE

Matt