the nebef.pl result

Vasp transition state theory tools

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lgxyz
Posts: 51
Joined: Tue Sep 07, 2010 1:52 pm

the nebef.pl result

Post by lgxyz »

hi, all.
There is something strange in the result of nebef.pl (the job is still running):
0 0.04159500 -231.06981300 0.00000000
1 0.23912800 -231.07645400 -0.00664100
2 0.23042000 -230.95153200 0.11828100
3 1.05036100 -230.03184200 1.03797100
4 0.99902100 -230.30845200 0.76136100
5 1.97383600 -230.79719400 0.27261900
6 0.04967600 -230.73524100 0.33457200
Here, the energy of image 1 is a little lower than the reactant (image 0), but their geometries are quite same. The energy difference is so slight. Can we ignore it? Any suggestion? Many thanks!
kai
Posts: 56
Joined: Sun Oct 31, 2010 11:01 pm

Re: the nebef.pl result

Post by kai »

i think u might have a metastable state here. try to do single geometry calculation using image 1
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