[CP2K-user] [CP2K:21236] Re: nudged elastic band CP2K diffusion path cathode

[Quentin Pessemesse]

Hello, 
Usually, CI-NEB is quite reliable for transition state search. IT-NEB could 
also be an option.
Best,
Quentin

Le lundi 24 février 2025 à 02:02:13 UTC+1, DMITRII Drugov a écrit :

> Dear colleagues,
>
> Could you please advise on what BAND_TYPE is the most suitable for 
> calculation of ion migration path without solid metal oxide (see image 
> below)?
>
> Usage: *BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)*
>
> Valid values:
>
>    - 
>    
>    B-NEB Bisection nudged elastic band
>    - 
>    
>    IT-NEB Improved tangent nudged elastic band
>    - 
>    
>    CI-NEB Climbing image nudged elastic band
>    - 
>    
>    D-NEB Doubly nudged elastic band
>    - 
>    
>    SM String Method
>    - 
>    
>    EB Elastic band (Hamiltonian formulation)
>    
> Thank you for your help!
>
> Best regards,
> Dmitrii
> [image: Screenshot 2025-02-24 at 11.30.46 AM.png]
>

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