problem with neb.dat

Vasp transition state theory tools

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kambiz
Posts: 39
Joined: Tue Mar 01, 2011 12:35 am

problem with neb.dat

Post by kambiz »

Hi dear all,

I know this issue has been posted many times by others but I still have problem:

my neb.dat is like this:

0 0.000000 0.000000 0.000000 0
1 0.000000 0.380322 -0.667939 1
2 0.000000 1.100327 -2.421587 2
3 0.000000 1.846962 -2.881634 3
4 0.000000 5.433248 -3.710341 4
5 0.000000 -1.586550 0.000000 5

I appreciate any help.

i HAVE COMPILED vtstool code to the vasp,
VTST: version 2.03d, (02/18/09)

CHAIN: initializing optimizer

OPT: Using VASP Quick-Min optimizer
CHAIN: Read ICHAIN 0
CHAIN: Running the NEB
NEB: SPRING -5.000000
NEB: LCLIMB T
NEB: LTANGENTOLD F
NEB: LDNEB F
NEB: LDNEBORG F


Cheers
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