[CP2K-user] [CP2K:16590] EXTERNAL_POTENTIAL

[Бранислав Миловановић]

Dear cp2k community,

I'm confused about two EXTERNAL_POTENTIAL sections:

https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/EXTERNAL_POTENTIAL.html

and

https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/EXTERNAL_POTENTIAL.html

I notice differences between keywords and subsections and I want to 
simulate interaction of different solutes in the bulk water with the 
polarized graphene suface.

My section within the FORCE_EVAL:

  &EXTERNAL_POTENTIAL
    ATOMS_LIST 61..363                      # applied only on waters 
present in the system
    FUNCTION (A/B)*exp(-Z/Z0)         # potential that decays exponentially
    VALUES [eV] -3.0 [angstrom] 1.0 [angstrom] 6.0
    PARAMETERS A B Z0
  &END EXTERNAL_POTENTIAL

With this setup I noticed that the total energy is lower compared when no 
external potential is present and water molecules interact in the way I 
expected.

So, the questions are:
1) Is this the right way to simulate interaction with the electric field 
that originate from some surface, or should I employ EFIELD keywords or 
something similar?
2) Do I need to define EXTERNAL_POTENTIAL section within the DFT section as 
well, since I don't need some of the specific options there?
3) Could someone explain how PBC are entangled with the EXTERNAL_POTENTIAL?

Thanks,
Branislav

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