UT theoretical chemistry code forum

dear sir
For neb scripts, there needs to be OUTCAR files for the initial and final states placed in the 00 and NI+1, respectively. I have finished the neb calculation, but there is not OUTCAR file in the 00 and NI+1. How to get the OUTCAE file? Can these OUTCAR files be used, that obtained by directly optimized initial and finial states?
thanks
kxshan

Yes, just put the OUTCARs from your minimization in those directories. All the scripts do is grep those files for the energy.

I got the neb.dat by nebbarrier.pl :
0 0.000000 0.000000 0.000000 0
1 0.000000 0.041437 -0.227711 1
2 0.000000 0.315916 -0.676021 2
3 0.000000 0.568137 0.003289 3
4 0.000000 0.316881 0.538154 4
5 0.000000 0.062005 0.247847 5
6 0.000000 -0.000062 0.000000 6
I think that it does not contain the distance between images, and how to get the distance?
When i use the nebspline.pl, there is a error:
SGISV2 8% /disk1/issp/xskong/vtstscripts/nebspline.pl
Illegal division by zero at /disk1/issp/xskong/vtstscripts/nebspline.pl line 64.
how to

I bet you have not compiled VASP with our NEB (VTST) code. Look in the OUTCAR for VTST - if you don't find it, this is the problem.

[quote="graeme"]I bet you have not compiled VASP with our NEB (VTST) code. Look in the OUTCAR for VTST - if you don't find it, this is the problem.[/quote]

my OUTCAR of 01:
VTST: version 2.03b (08/01/07)

CHAIN: initializing optimizer

OPT: Using Quick-Min optimizer
OPT: QM, Init
OPT: QM, MAXMOVE 0.200000
OPT: QM, TIMESTEP 0.100000

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: EFIRST 0.000000
NEB: ELAST 0.000000


NEB: the previous image is higher in energy: F
NEB: the next image is higher in energy : T
NEB: only next energy greater

NEB: Tangent


my vasp version is 4.0
when i used nebbarrierdist.pl and dist.pl , i got a perfect result.

Ah, clearly I was wrong. Well, it's a little hard to tell what is causing this problem from the output. The nebbarrier.pl uses the dist.pl script to calculate the distance between the images. Do you have that in the same location as the nebbarrier.pl script? If not, this could result in zero values for the distances between images. Also, make sure that you left the POSCAR and/or CONTCAR files in the image directories.

If this is not the problem, why don't you send a .tar.gz file of the NEB calculation to Dan Sheppard <daniel.sheppard@mail.utexas.edu>. He should be able to figure out what's wrong.

I have sent my neb result to Dan Sheppard, thanks for your help.
I think it may be result from the system i used. i use windows xp.
I will change another system. whick system the vtstscripts need to run well?

I am using nebbarrierdist.pl script and disttances are calculated correctly.