Hi all,

I am currently performing GSSNEB calculations in VASP 6.3.1. Upon achieving convergence, I have observed the presence of two local minima in energy along the migration path (please refer to the attached figure). Is this a reasonable result, or should we contemplate dividing the entire path into three segments and conducting separate GSSNEB calculations for each? Thank you very much.

I attach my INCAR file here.

SYSTEM = ABX3

LWAVE=.FALSE.

LCHARG=.FALSE.

ISTART=0

ICHARG=2

ALGO=Normal

PREC=Normal

LASPH=.TRUE.

LREAL= Auto

NPAR = 10

ISPIN=1

ISYM=0

ENCUT=400

ISMEAR=0

SIGMA=0.05

NELM=1000

NSW=200

POTIM=0

ISIF=3

IBRION=3

EDIFF=1E-5

EDIFFG=-0.05

ICHAIN = 0

SPRING = -5

LNEBCELL= .TRUE.

LCLIMB = .TRUE.

IMAGES = 25

IOPT=3

TIMESETP=0.01

SYMPREC = 1E-6

## GSSNEB

**Moderator:** moderators

### Re: GSSNEB

This looks like a very nice path to me. If you want to improve your estimate of the minima and the 2 lower-energy saddles, then you can break up the path. But if you just want to know the three steps along the path and the overall barrier - it looks like you have that converged nicely.