Hi All,
I just installed the C-NEB, and tried to run my own job, however seem always stuck after the job ran for several iterations(stop to update the stdout/OUTCAR), i didn't know whether it was a convergence issue, or the my INCAR / the compiling was not correct.
if any one can share a sample job, it will be greatly appreciated.
My INCAR was below:
################
SYSTEM = HfO2
# Startparameter for this Run:
ISTART = 0
ICHARG = 2
# Electronic Relaxation
LREAL = Auto
NELMIN = 5
ALGO = Fast
IALGO = 48
ISMEAR = 0
SIGMA = 0.2
# Ionic relaxation
EDIFFG = -0.05
IBRION = 1
NSW = 500
# NEB flags
ICHAIN=0
IMAGES = 4
SPRING = -5
LCLIMB=Ture
####################
share a sample script
Moderator: moderators
Re: share a sample script
I think you missed the POTIM parameter which is important to control the convergence. You can also tail the standard output file to check what went wrong. Here is a sample INCAR that worked for me using VASP4.6
TEST NEB
ISTART=0 ; ICHARG = 2
ISMEAR = 0 ; SIGMA =0.05
ENCUT= 450
IBRION=1 ; ISIF=2; NSW=5000
EDIFF = 1E-04
EDIFFG = -0.01
POTIM = 0.1
LWAVE = .FALSE.
PREC=Accurate
IMAGES=3
SPRING=-5
LCLIMB=.TRUE.
NPAR=1 # parallelization tag
TEST NEB
ISTART=0 ; ICHARG = 2
ISMEAR = 0 ; SIGMA =0.05
ENCUT= 450
IBRION=1 ; ISIF=2; NSW=5000
EDIFF = 1E-04
EDIFFG = -0.01
POTIM = 0.1
LWAVE = .FALSE.
PREC=Accurate
IMAGES=3
SPRING=-5
LCLIMB=.TRUE.
NPAR=1 # parallelization tag
Re: share a sample script
thanks for your kind sharing,Neutrino.
In my later running, i found my some of images are not correct, and that vasp stop to output .
In my later running, i found my some of images are not correct, and that vasp stop to output .