NEB energy oscillating

[sinfire]

Hi all,

I'm doing a NEB calculation on oxygen dissociation.

As I checked the energies, it seems to be oscillating(or 'stuck' I'd say).

(The cnvg-f.txt file in the attachment is the result from
grep "F=" stdout
to look at E and dE)

Is this or common thing or should I rerun the calculation with different settings (like more finer EDIFF)?

Is there anything I can do other than waiting till the calculation converges?

For the note, I'm also doing a run with

IOPT=7
TIMESTEP = 0.01

but that job also seems to be oscillating.

Thanks in advance.

(I only included CONTCAR, OUTCAR, POSCARs in the attachment due to size issues)

[graeme]

You don't have our VTST code linked into your vasp binary.

[sinfire]

Thank you for the reply.

I noticed there's another executable and now it seems to be working.

======================================
...
VTST: version 3.1, (03/28/14)

CHAIN: initializing optimizer

OPT: Using VASP QUASI-newton optimizer
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F
NEB: LNEBCELL F
NEB: EFIRST 0.000000
NEB: ELAST 0.000000
....
========================================

I'd like to add another stupid question, so for my previous run,
VASP was running the NEB ignoring the LCLIMB option and using the old NEB method implemented in VASP, correct?

[graeme]

yes, that's right.