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Hi I am currently doing a NEB calculation for decomposition of formaldehyde into syngas on YSZ surface. I have a quite large surface model with 288ions, and while doing one configuration, the output file has the following error while others seems okay.

Is there any possible reason of this? Here is my INCAR file.
SYSTEM = ZrO2

ISTART = 1
NCORE = 8
NBANDS = 832

#LAECHG = .TRUE.

#Electronic
LREAL = Auto # Projection operators: automatic
PREC = Normal # Precision
ISMEAR=0 # Smearing method
SIGMA=0.1 # Smearing parameter ~kT
ENCUT = 500 # Energy cutoff
EDIFF = 0.0001 # Criterion for electronic convergence
ISPIN = 2 # Spin-polarized calculation
NUPDOWN = 0
ISYM = 2
IMAGES = 5 # Number of images on NEB
SPRING = -5

POTIM = 0.3 # Step size

#Geometry
NSW = 500 # Maximum number of ionic steps
EDIFFG = -0.02 # Criterion for convergence of forces
IBRION = 1 # Geometry optimisation method(2-3)
ISIF = 2 # What to relax

#IDIPOL = 3

Dear erzegao,

Could you also please supply the OUTCAR file as well as stout? Ideally, it would be great to have VASP input and output files in accordance with the forum guidelines here: https://www.vasp.at/forum/viewtopic.php?t=17928 (so including POSCAR and POTCAR); thank you!

Sudarshan

Dear Sudarshan,

Hi thank you for your reply. I have packaged my files and here it is.

Best wishes,

Erze

Dear Erze,

Based on your files, here are a couple of comments and a few things that could help:
1. I see you have a rather large system and are running you calculation on relatively limited number of cores (in comparison to the system size). Is there a reason that you have your system symmetric along the z-axis? Using the dipole correction (IDIPOL/LDIPOL, see here: https://www.vasp.at/wiki/index.php/Cate ... trostatics) will take care of interactions between periodically repeated images in the z-axis
2. I see that you are using VTST tools to run the NEB calculations. As we do not develop VTST tools here, I would suggest asking the VTST developers for questions about the NEB calculations.

Sudarshan