distance between images.

Vasp transition state theory tools

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pgopal
Posts: 27
Joined: Tue Dec 15, 2009 7:45 pm

distance between images.

Post by pgopal »

Hello all,
I would like to know what should the distance between images typically be for a NEB run? when I plot my images created by nebmake.pl for a simple nearest neighbor vacancy jump, the dist.pl gives me a value of around 4 Ang between images. Plotting a movie of the images however looks fine. Is this number good to begin the calculation with?

Regards,
PG
graeme
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Re: distance between images.

Post by graeme »

That seems a little large, but it all depends upon how curved the path is. For a straight path, a single image is just fine. Generally though, I would say that 1-2 Ang would be more typical.
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