NEB Job Stuck at 84th Iteration Without Error - Assistance Needed
Posted: Sun Oct 06, 2024 6:21 pm
Hello Dr. Henkelman,
I’m running NEB calculations using VASP for interstitial diffusion, but my job seems to be stuck at the 84th iteration. There are no error messages or issues in the output files, and the job is still running, but it’s not progressing. I am using 2 nodes with a total of 60 cores. Another job using the same resources with the climbing method ran perfectly fine, so I’m unsure why this one is stuck.
Additionally, another job for vacancy diffusion got stuck at the 869th iteration, with the climbing method turned on. The strange thing is, I previously studied vacancy diffusion with the same INCAR parameters and the same number of nodes and cores, and that job ran perfectly fine. However, something seems to be going wrong with this particular job.
Here are the relevant details from my INCAR file:
Global Parameters
ISTART = 0
ISPIN = 2 # Spin-polarized DFT
ICHARG = 2 # Self-consistent, GGA/LDA band structure
LREAL = A # Projection operators: automatic
ENCUT = 300 # Cut-off energy (eV)
PREC = Normal # Precision level
Electronic Relaxation
ISMEAR = 0 # Gaussian smearing
SIGMA = 0.05 # Smearing value (eV)
NELMIN = 5 # Minimum SCF steps
EDIFF = 1.0E-05 # SCF energy convergence (eV)
EDIFFG = -0.05 # Force convergence
Ionic Relaxation
NSW = 1800 # Max ionic steps
ISIF = 2 # Stress/relaxation
ICHAIN = 0 # NEB flag (VTST)
IMAGES = 5 # Number of intermediate images
SPRINGS = -5 # Spring constant
LCLIMB = .FALSE. # No climbing method
IOPT = 3 # Optimization flag
IBRION = 3 # NEB optimization method
POTIM = 0 # Step size
ALGO = Normal
NCORE = 10
Any insights on why the jobs are stuck or how to address this issue would be greatly appreciated!
Thanks in advance!
I’m running NEB calculations using VASP for interstitial diffusion, but my job seems to be stuck at the 84th iteration. There are no error messages or issues in the output files, and the job is still running, but it’s not progressing. I am using 2 nodes with a total of 60 cores. Another job using the same resources with the climbing method ran perfectly fine, so I’m unsure why this one is stuck.
Additionally, another job for vacancy diffusion got stuck at the 869th iteration, with the climbing method turned on. The strange thing is, I previously studied vacancy diffusion with the same INCAR parameters and the same number of nodes and cores, and that job ran perfectly fine. However, something seems to be going wrong with this particular job.
Here are the relevant details from my INCAR file:
Global Parameters
ISTART = 0
ISPIN = 2 # Spin-polarized DFT
ICHARG = 2 # Self-consistent, GGA/LDA band structure
LREAL = A # Projection operators: automatic
ENCUT = 300 # Cut-off energy (eV)
PREC = Normal # Precision level
Electronic Relaxation
ISMEAR = 0 # Gaussian smearing
SIGMA = 0.05 # Smearing value (eV)
NELMIN = 5 # Minimum SCF steps
EDIFF = 1.0E-05 # SCF energy convergence (eV)
EDIFFG = -0.05 # Force convergence
Ionic Relaxation
NSW = 1800 # Max ionic steps
ISIF = 2 # Stress/relaxation
ICHAIN = 0 # NEB flag (VTST)
IMAGES = 5 # Number of intermediate images
SPRINGS = -5 # Spring constant
LCLIMB = .FALSE. # No climbing method
IOPT = 3 # Optimization flag
IBRION = 3 # NEB optimization method
POTIM = 0 # Step size
ALGO = Normal
NCORE = 10
Any insights on why the jobs are stuck or how to address this issue would be greatly appreciated!
Thanks in advance!