Hi, I'm Yujin
I want to find the workfunction for a slab with -1 charge using the CASTEP module.
If so, can we simply set -1 charge in the Calculation dialog and get it through potential analysis when the calculation is complete?
Would it make sense to do this?
When I tested with the Al structure, the workfunction energy became smaller as the vacuum became longer. And it appeared as a negative number. (-0.669 eV, -1.005 eV..)
Is there anybody who can give you advice?