some questions about cineb

Vasp transition state theory tools

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charityqi
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Joined: Thu Apr 25, 2013 8:53 am

some questions about cineb

Post by charityqi »

Hi,
Recently I began to use cineb method and saw lots of posts on the forum. I am confused about some questions.
1. CINEB is diferent from neb because the highest image is moved to the saddle point. So analyzing the results of cineb, we can get the the transition states. However, when I implemented nebresults.pl, it showed something like this: extrema 1 found at image 4.93 with energy : 0.182. this value o image 4.93 is very close the image 5. So should image 5 be the transition states?

2. http://theory.cm.utexas.edu/vasp/optimizers/. In this page, it mentions that "to use them, the INCAR must set IBRION=3 and POTIM=0, to disable the built in optimizers. Then, the IOPT parameter will select one of the following methods." So cannot we change POTIM = 0.01 under this situation?

Thank you so much.
Best regards.
graeme
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Re: some questions about cineb

Post by graeme »

1) As your climbing image converges, the interpolated extrema should approach the integer value of the climbing image.

2) Right, to change the time step for the IOPT controlled optimizers, use the TIMESTEP variable.
charityqi
Posts: 2
Joined: Thu Apr 25, 2013 8:53 am

Re: some questions about cineb

Post by charityqi »

I got it. Thank you so much.
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