UT theoretical chemistry code forum

Hi dear all,

I m a new user of VASP and VTST, so I still have many basic questions.

I did a NEB calculation in which I knew a possible transition state. So using nebmake.pl, I created an image between reactant and transition state, and I created another image between TS and the product. So I did a NEB using these 3 images. It s clear that images are not linearly distributed.
Firstly, I really appreciate if anyone tell me that whether this method is OK or not.

Secondly, by using "perl nebef.pl" I got this:

0 0.00000000 -240.71829800 0.00000000
1 0.00000000 -239.93262600 0.78567200
2 0.00000000 -240.16283800 0.55546000
3 0.00000000 -240.31130000 0.40699800
4 0.00000000 -242.01793600 -1.29963800

Does it mean that force on each image is zero? How it s possible?

Finally, when I used "perl nebbarrier.pl" I got this:

0 0.000000 0.000000 0.000000 0
1 0.000000 0.785672 0.000000 1
2 0.000000 0.555460 0.000000 2
3 0.000000 0.406998 0.000000 3
4 0.000000 -1.299638 0.000000 4

I really need help on this.

Thanks
Kambiz

You are probably not using a version of vasp with our vtstcode linked in.

[quote="graeme"]You are probably not using a version of vasp with our vtstcode linked in.[/quote]

Thanks for you answer.