Hello,
I'm a relatively new VASP user and am completely new to NEB techniques, and am having some problems running a CI-NEB calculation. The calculation models the dissociation of hydrogen onto a cluster of particles, so the images should be pretty straightforwards and have been checked.
The calculation seems to start ok, but stops after the first electronic relaxation without any error message. In fact, the final image stops without converging after the 58th step, which I think might be where the problem lies - it may be that this image doesn't want to converge (I had some issues converging the ending image pre-NEB calculations). I've pasted my INCAR file below:
SYSTEM= molecule
ISMEAR = 0
IBRION=2
NSW=300
PREC= High
SIGMA=0.05
ICHAIN = 0
IMAGES=6
LCLIMB = .TRUE.
EFIRST = -171.69
ELAST = -172.12
ISPIN=2
NUPDOWN=-1
VOSKOWN=1
LWAVE = .FALSE.
LCHARGE = .FALSE.
LREAL=Auto
If you have any advice it'd be very much appreciated :)
cNEB possible convergence issue?
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