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CINEB vasp convergence

Posted: Sat Apr 23, 2022 1:24 am
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.

Re: CINEB vasp convergence

Posted: Sat Apr 23, 2022 8:36 pm
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