[CP2K-user] [CP2K:21413] Runs at constant voltage!

[Michela Benazzi]

Hello everyone,

I have posted here before regarding MD of electrochemical systems ran at 
potentiostatic/constant voltage settings. I am uncertain of how to run MD 
using a single constant voltage for my periodic unit cell. From my 
understanding:

   1. PERIODIC_EFIELD can have a constant electric field value, but that 
   still means that the potential is varying with space.
   2. EXTERNAL_POTENTIAL requires a functional that uses space coordinates, 
   so I still cannot use for runs at a constant applied voltage.

Are there any work arounds for anyone who has needed to replicate 
potentiostatic experiments? Am I better off just adding electrons to the 
system manually using CHARGE?

--> adding electrons manually, I think the next step would be to extract 
the electrostatic potential, but to be honest it seems to be a very 
roundabout, incorrect way to derive potential. And it would require me to 
blindly test different # added electrons before finding my target potential.

I would love to know what has worked for other electrochemistry people 
before. Thank you!

Michela

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