Energy barrier of proton transfer through MoS2 monolayer

[mohammad_alhamadi]

I am attempting to determine the energy barrier for proton transfer through MoS2 using a static energy barrier calculation approach. I am varying the position of the proton relative to the surface. My goal is to replicate the results of a paper titled "Proton and hydrogen transport through two-dimensional monolayers." I obtained an energy well of 1.06 eV, while the paper reports it as 1.56 eV. Do you have any suggestions on what I should investigate to reconcile this difference?

ISTART = 0
ICHARG = 2
ISIF = 2
PREC = Normal
ALGO = Normal
ISYM = 0
LREAL = Auto
IBRION = 2
POTIM = 0.2
ENCUT = 400
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1E-5
EDIFFG = -0.02
NSW = 300
NELM = 300
NELMIN = 5
IVDW = 11
ISPIN = 1
LWAVE = .FALSE.
LCHARG = .FALSE.
NELECT = 702 ( 27 Mo (ZVAL=14), 54 S (ZVAL=6), 1H+)

[martin.schlipf]

Unfortunately, we can only provide support for VASP related questions. If you have questions about a particular paper, it may be better to contact the authors and inquire about their setup. Perhaps some user has expertise in this regard and can advise you about this material or paper.