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
the problem of using neb scripts
Moderator: moderators
Re: the problem of using neb scripts
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)
(the second column should be the distances between images, which is not zero)
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- Posts: 3
- Joined: Thu Nov 08, 2012 9:31 am
Re: the problem of using neb scripts
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.
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- Posts: 2
- Joined: Sun Apr 08, 2012 9:05 am
Re: the problem of using neb scripts
I met with the same problem, could you tell me how to solve it? Thank you very much!
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- Posts: 2
- Joined: Sun Apr 08, 2012 9:05 am
Re: the problem of using neb scripts
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!