My NEB calculation is running with no output files showing error message in vasp.out.

[akanksha_goyal]

I am using the following INCAR for my NEB calculation
Electronic minimization
PREC = NORMAL
LREAL = AUTO #Use FALSE for small systems
ALGO = Normal
ENCUT = 450 #plane wave cutoff in eV (396 eV for O)
EDIFF = 1e-5 #Criteria for SCF convergence
ISYM = 0 #0=no symmetry, 1=symmetry on
ISPIN =1 #1=closed shell systems, 2=spin polarized
NELM = 200
LWAVE = .FALSE.
LCHARG = .FALSE.

TRANSITION STATE
IMAGES = 4
ICHAIN = 0
SPRING = -5
SPRING2 = -5
ISPRING = 1
SPOWER = 1
LCLIMB = .TRUE.
LTANGENT = .TRUE.
Ionic relaxation

ISIF = 0 #2=optimize ion positions, 3=optimize ions, shell
shape and size
ISTART = 0 ; ICHARG=2
EDIFFG = -0.15 #Positive converges on energy, Negative converges on
forces
NSW = 500
IBRION = 1 #1=Quasi Newton, 2=Conjugate Gradient, 0=MD,
5=Vibration
POTIM = 0.15 #Ionic step size scaling, reduce value if geom steps
too big
DOS related values
ISMEAR = -5 #Smearing set for metals, change for others or
molecules
SIGMA = 0.2 #Smaller values --> more accurate energies, harder to
converge


GGA = RE
LUSE_VDW = .TRUE.
AGGAC = 0.0000


with
K-Points
0
Monkhorst-Pack
4 4 1
0 0 0


After completing the run, files are generated with 0kb data and no error
message in the error file.

Only I can see the following message in the vasp.out.
VERY BAD NEWS! internal error in subroutine IBZKPT:
Routine TETIRR needs special values for the k-mesh shifts! -3
Routine TETIRR needs special values for the k-mesh shifts! -3

I am using Cu Zr O H C for my calculations.
What could be the issue?

[henrique_miranda]

Try to change your KPOINTS file to:

Code: Select all

K-Points
0
Gamma
4 4 1
0 0 0