why my CINEB calculation stops after the first convergence of the electronic relaxations

Vasp transition state theory tools

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hakuna
Posts: 54
Joined: Sat Oct 29, 2005 12:52 am

why my CINEB calculation stops after the first convergence of the electronic relaxations

Post by hakuna »

dear all
i do a CINEB calculation with 5 images between the two endpoints, the job stops after the first convergence of the electronic relaxations.
what is wrong in the parameters ?

my INCAR file:
#CLNEB
ISTART = 0
ICHARG = 2
IBRION = 1
POTIM = 0.3
ICHAIN = 0
IMAGES = 5
SPRING = -5
LCLIMB = .TRUE.
NSW = 5000
GGA = PE
#ISPIN = 2
PREC = Medium
ENCUT = 400
NELM = 100
NELMIN = 2
EDIFF = 1.0e-4
EDIFFG = -0.05
ISMEAR = 0
SIGMA = 0.02
LWAVE = .FALSE.
LCHARG = .FALSE.
IALGO = 48
LORBIT = 11
LREAL = Auto
LVDW = .TRUE.

LVDW=.TRUE.
VDW_RADIUS=20.0 # cutoff radius
VDW_SCALING=0.75 # global scaling factor s6
VDW_D=20.0 # damping parameter d
VDW_C6=0.70 1.75 10.80 10.80 # C6 parameters (Jnm6mol?1) for each species defined in POSCAR
VDW_R0=1.342 1.452 1.562 1.562 # R0 parameters

all the related files:
Attachments
cineb.tar.gz
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graeme
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Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
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Re: why my CINEB calculation stops after the first convergence of the electronic relaxations

Post by graeme »

It appears that vasp is not able to read the VDW_C6 parameters from the INCAR file. It looks like you specified 4 parameters when you have 5 atom types. This is not related to the NEB calculation.
hakuna
Posts: 54
Joined: Sat Oct 29, 2005 12:52 am

Re: why my CINEB calculation stops after the first convergence of the electronic relaxations

Post by hakuna »

O^My^God, so silly a mistake!

thanks prof.
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