the problem of using neb scripts

Vasp transition state theory tools

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1211642662
Posts: 3
Joined: Thu Nov 08, 2012 9:31 am

the problem of using neb scripts

Post by 1211642662 »

dear sir
When i use the nebspline.pl, there is a error:
“Illegal division by zero at nebspline.pl line 70.”
Using nebresults.pl , the neb.dat is like this:
0 0.000000 0.000000 0.000000 0
1 0.000000 0.029444 -0.250304 1
2 0.000000 0.455837 -0.000475 2
3 0.000000 0.159096 0.033222 3
4 0.000000 0.171574 0.047725 4
5 0.000000 0.214038 0.000000 5
how to
in my OUTCAR:
VTST: version 2.04b, (10/26/11)

CHAIN: initializing optimizer

OPT: Using VASP Quick-Min optimize
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F
NEB: LNEBCELL F
NEB: EFIRST 0.000000
NEB: ELAST 0.000000
My INCAR is like this:
ISTART=0
ICHARG=2
ENCUT=400
#ISPIN=2
#MAGMOM=100*2
LPLANE=.TRUE.
NPAR=8
NSIM=4
PREC=Accurate
GGA=91
VOSKOW=1
EDIFF=1E-06
LREAL = Auto
#NELMIN=3
#NELM=100

EDIFFG = -2E-02
NSW = 2000
IBRION = 3
ISYM = 2
IALGO = 48
POTIM = 0.1
ISIF=2
ISMEAR = 0
SIGMA = 0.01
ICHAIN= 0
IMAGES= 4
SPRING= -5
LCLIMB= .TURE.
IOPT= 0
#TIMESTEP= 0.1
LWAVE = F
LCHARG = F
graeme
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Re: the problem of using neb scripts

Post by graeme »

It looks like the script is not calculating the distances between images. Did you download all of the vtstscripts and put them in a common directory in your path?

(the second column should be the distances between images, which is not zero)
1211642662
Posts: 3
Joined: Thu Nov 08, 2012 9:31 am

Re: the problem of using neb scripts

Post by 1211642662 »

i have put the vtstscripts in a common directory in my path and i have solved the problem . thank you very much for your time.
weishenimr
Posts: 2
Joined: Sun Apr 08, 2012 9:05 am

Re: the problem of using neb scripts

Post by weishenimr »

I met with the same problem, could you tell me how to solve it? Thank you very much!
weishenimr
Posts: 2
Joined: Sun Apr 08, 2012 9:05 am

Re: the problem of using neb scripts

Post by weishenimr »

I have already solved the problem. That is due to the lack of dist.pl. When I put it in the same directory with nebspline.pl, it works. Thanks!
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