[CP2K-user] [CP2K:21877] Periodic system + CHARGEs (constant charge DFT)

[Michela Cavalieri]

Hello everyone,

I was wondering if there is any way to add explicit charges with SCCS 
without giving up PBC. My SCF did not converge and I got this error:

*** WARNING in qs_sccs.F:474 :: The system (solute) has a non-negligible 
*** *** charge of -6.000000. It is recommended to use non-periodic boundary 
*** *** conditions (PERIODIC none) combined with an appropriate Poisson *** 
*** solver (POISSON_SOLVER MT or analytic) ***

I am trying to make a calibration curve after adding different numbers of 
charges, and then calculate the electrode potential as follows:
1.  Extract Fermi energy at every step (E_F)
2. Print V_HARTREE_CUBE
3. Convert electrostatic potential to planar-averaged (E_Har). This 
corresponds to the energy required to get one electron to the vacuum.
4. Get the work function for each charge state as phi = E_Har-E_F
5. Get the electrode potential vs SHE as U_SHE = phi – 4.44
6. Make calibration curve and find charges needed for target potential


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