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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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The change of EFERMI_ref in VASPsol++ has no effect on the calculation results #94

Open OTTHao opened 5 months ago

OTTHao commented 5 months ago

Dear developers: As shown in the question, I performed constant potential simulation calculations in Vaspsol++using the README method. However, when I added the following parameters to INCAR, there was no significant change in the calculation results, except for the effect of solvation. I adjusted the value of EFERMIref, but it did not affect the final result. I want to know where the problem is? This is my INCAR file:

SYSTEM = relax ISTART = 0 NPAR = 4 LREAL = Auto ISPIN = 2 PREC = Accurate

LSOL = .TRUE. ISOL = 2 capacitance_init = 2 C_MOLAR = 1.0 # set to the electrolyte concentration in mol/L R_ION = 4.0 # set to the ionic radius in Angstrom EFERMI_ref = -4.07 # set to the electron chemical potential in eV

IBRION = 2 ISIF = 2 EDIFFG =-2E-2 POTIM = 0.05 NSW = 0

ENCUT = 520 ISMEAR = 0 SIGMA = 0.05 EDIFF = 1E-5

OTTHao commented 5 months ago

plus：The code was successfully compiled, when I set up LVHAR = .TRUE. , the related files were existed