Unable to understand nebbarrier.pl result

Vasp transition state theory tools

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vivek22
Posts: 1
Joined: Tue Nov 12, 2019 3:19 pm

Unable to understand nebbarrier.pl result

Post by vivek22 »

I am trying to find out the diffusion pathway and barrier energy of Li in Al2O3 amorphous .But why is forces and distance are all zero in nebbarrier result.New user of NEB.
1 0 0.000000 0.000000 0.000000 0
2 1 0.000000 6.443626 0.000000 1
3 2 0.000000 13.902452 0.000000 2
4 3 0.000000 19.860677 0.000000 3
5 4 0.000000 13.142480 0.000000 4
6 5 0.000000 6.136395 0.000000 5
7 6 0.000000 0.000006 0.000000 6
graeme
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Re: Unable to understand nebbarrier.pl result

Post by graeme »

This is most likely because you don't have the VTST code linked into your vasp binary. You can grep the OUTCAR for VTST to check.
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