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