No transition state found

Vasp transition state theory tools

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lexa
Posts: 8
Joined: Mon Feb 07, 2011 6:14 pm

No transition state found

Post by lexa » Mon Nov 05, 2018 3:41 am

Hi,

I have relaxed my initial and final state using exactly the same parameters. The final state is about 0.3 eV higher than the initial state.

When I run CI-NEB with 9 images (I tired 5 images at first) all I get is an energy profile that increases monotonically between the initial and final states:

0 0.015357 -576.777400 0.000000
1 0.035907 -576.764900 0.012500
2 0.029373 -576.711200 0.066200
3 0.018198 -576.648600 0.128800
4 0.009086 -576.592300 0.185100
5 0.006444 -576.547900 0.229500
6 0.006600 -576.517500 0.259900
7 0.005301 -576.498500 0.278900
8 0.002556 -576.486800 0.290600
9 0.005289 -576.479400 0.298000
10 0.005293 -576.474400 0.303000

I am trying to study the desorption of a CO molecule from a surface. Is the above result meaningful in anyway? Does it mean that there is no transition state for this reaction step?

Regards,
Alexandra

graeme
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Location: University of Texas at Austin
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Re: No transition state found

Post by graeme » Mon Nov 05, 2018 1:14 pm

It could well be that there is no barrier for CO adsorption.

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