NEB initial image construction

Vasp transition state theory tools

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sinfire
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NEB initial image construction

Post by sinfire » Wed Oct 03, 2018 6:37 am

Hi all,

If the inital images constructed from nebmake.pl doesn't look right, would there be much problem if I tweak the constructed images manually to make a more reasonable path?

In that case, is there anything I need to consider when changing the images?

Thanks

M.-C.

graeme
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Re: NEB initial image construction

Post by graeme » Wed Oct 03, 2018 12:24 pm

You can tweak them. Just try to keep them equally spaced.

Another trick you can use, if you have a guess for a transition state geometry, is to make a band out of two path segments, one from the initial state to the saddle point guess and the second from the saddle to the final state.

sinfire
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Joined: Tue Aug 21, 2018 4:03 am

Re: NEB initial image construction

Post by sinfire » Thu Oct 04, 2018 3:51 am

Thank you Prof. Henkelman.

Could you elaborate on making a band out of two path segments?

I can't find any parameters defining a band. Do you mean constructing N images using the Initial state and the TS guess and construct Max_image - N images using the TS guess and Final state?

graeme
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Re: NEB initial image construction

Post by graeme » Thu Oct 04, 2018 4:22 am

yes

sinfire
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Re: NEB initial image construction

Post by sinfire » Fri Oct 05, 2018 6:41 am

Thank you for the answer.

Regarding the distance, how close the distance between the images should be? (in other words, how many digits should I consider?)

Is 0.48 and 0.50 calculated from dist.pl close enough?

graeme
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Re: NEB initial image construction

Post by graeme » Fri Oct 05, 2018 1:21 pm

yes, fine.

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