My Community

Dear folks,

I am ready to simulate an interface system (organic molecure+metal) making use of DFT.
In my system, core electron of elements e.g. C and O is assumed to be excited from core level.
Then, does anybody know how to remove core electron (e.g. 1s electron) in the framework of PAW method during the simulation? Whether a new pseudopotential should be generated?

thanks in advance!

Burns

you could make use of the core level shifts, but they are not offiicially supported in vasp.4.6.