CINEB vasp convergence

Vasp transition state theory tools

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Y.Hao
Posts: 2
Joined: Mon Sep 06, 2021 3:00 am

CINEB vasp convergence

Post by Y.Hao »

When I perform the CINEB calculation, the force is difficult to converge to below 0.05, and has been hovering between 0.08 and 0.12. Could you give me some advice?

The distance between initial and final states is 4.57 and the tags I used:
IBRION = 3
POTIM = 0
ICHAIN = 0
LCLIMB = .T.
SPRING = -5
IMAGES = 10
EDIFFG = -0.05

IOPT = 3
MAXMOVE = 0.2
TIMESTEP = 0.1

Thank you very much and look forward to your reply.
graeme
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Posts: 2256
Joined: Tue Apr 26, 2005 4:25 am
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Re: CINEB vasp convergence

Post by graeme »

Hi Y.Hao,
Please attach a .tar.gz of your calculation so that I can see what is going on. You can remove any CHG* WAV* files.
Graeme
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