share a sample script

Vasp transition state theory tools

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enola
Posts: 3
Joined: Fri Mar 22, 2013 2:39 am

share a sample script

Post by enola »

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

####################
Neutrino
Posts: 20
Joined: Mon Mar 21, 2011 6:39 pm

Re: share a sample script

Post by Neutrino »

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
enola
Posts: 3
Joined: Fri Mar 22, 2013 2:39 am

Re: share a sample script

Post by enola »

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 .
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