share a sample script
Posted: Fri Mar 22, 2013 2:46 am
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
####################
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
####################