Question about CI-NEB

Vasp transition state theory tools

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scorpioVASP
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Joined: Fri May 21, 2010 3:23 pm

Question about CI-NEB

Post by scorpioVASP »

Hi folks, I am a newbie to VASP and I am trying out some NEB calculations.

I am using a VASP that is owned by my institute and I can only access the binary but not the source files. I want to find out whether the version of VASP I am using has the improved NEB. I used the following lines for my calculations and it runs okay without any complaint about the "LCLIMB" flag:

# cNEB parameters
ICHAIN = 0
IMAGES = 2
SPRING = -5.0
LCLIMB = .TRUE.
LTANGENTOLD = .FALSE.
LDNEB = .FALSE.

Does that mean the VASP is using the improved NEB? The OUTCAR does not seem to give much information at all.

Thanks a lot.
graeme
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Re: Question about CI-NEB

Post by graeme »

You can grep for VTST in the OUTCAR to see if our code has been compiled into the binary. If you see something like:
VTST: version 2.03d, (02/18/09)
than it has; otherwise, not.
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