How to set the parameters in the isolated system of charged adsorbates?

[itachww]

Dear developers of VASPsol,
I would like to use vaspsol to calculate the energy of an isolated charged system. I constructed a finite length carbon nanotube with charged peroxodisulfate ions adsorbed on it. The transition state calculations for the dissociation of this molecule were performed under vacuum, after which I want to calculate the solvation effect in a pure aqueous solution.
How can I set the parameters to calculate the energy, do I just need to add EB_k = 80, LSOL = .TRUE. for the solvation calculation and
IDIPOL=4?
The energy (with solvation calculation) of the transition state obtained from my calculation is lower than the initial state, which is obviously unreasonable (the reaction energy barrier is around 1 eV under vacuum conditions). Is this related to the fact that the system is charged?

Here are my INCAR parameters:

PREC = Accurate
ENCUT = 520.000
NPAR=4
ISYM=0
IDIPOL=4
LSOL = .TRUE.
EB_K = 80
IBRION = -1
NSW = 1

ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.03
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELECT = 690.0
ISYM = 0
NELM = 200
ALGO = Fast
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = T
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.73 1.02 0.99

[ericfonseca95]

Hello

My first advice would be to be sure you are accounting for the FERMI_SHIFT of your system. Since your system is charged, vaspsol will compute the shift of the fermi level due to the solvation effects. Check your OSZICAR output for this value. Let me know if this resolves your issue.

Eric