There is always no FERMI_SHIFT in Standard output file among VASPsol caculation

[beibei2793]

Recently I have been using VASPsol for some potentiostatic calculations. The model used is the adsorption of * O on nitrogen doped graphene Co atoms [1], but there has always been no FERMI_SHIFT in Standard output file. The calculation tasks all converge normally and I don't know where the problem lies. Below is my calculation process and the INCAR and KPOINTS files for the final step of calculation.

My calculation process: 1. Use VASP to optimize the structure, save WAVECAR → 2. Save the CONTCAR copy after VASP optimization as POSCAR, INCAR set to read WAVECAR, add LSOL=.T. and EB_K = 80, use VASPsol to optimize the structure → 3. Add LAMBDA_ D_ K parameter, default NELECT calculation, using VASPsol for static self consistency.

The INCAR calculated in the third step:
SYSTEM=MoS2
KPAR=4
NCORE=4
ISTART=1
ICHARG=1
LWAVE=.F.
LCHARG=.TRUE.
LVTOT=.FALSE.
LVHAR=.FALSE.
LELF=.FALSE.
#LORBIT=11
ENCUT=500
ISMEAR=0
SIGMA=0.05
EDIFF=1E-6
NELMIN=5
NELM=300
GGA=PE
LREAL=.FALSE.
PREC=Accurate
EDIFFG=-0.01
IBRION=-1
POTIM=0.2
NSW=0
ISIF=2
ISPIN=2
LAECHG=.T.
LSOL=.T.
EB_K = 80
LAMBDA_D_K=3.04
NELECT=139

KPOINTS：
Automatic mesh
0
G
2  2  1
0  0  0

[1] J. Am. Chem. Soc. 2021, 143, 9423−9428

Thanks for your help!

[nightroxide]

What happens when you look for evidence of solvation in the OUTCAR?
e.g. "grep Ediel_sol OUTCAR"

[andyscratch]

Hello! Please can you guide me on how to perform electrode potential against surface charge density using vaspsol? Can you list the steps for me? Thank you