[CP2K-user] [CP2K:21237] Re: nudged elastic band CP2K diffusion path cathode

[DMITRII Drugov]

Thank you for your reply!

Best regards,
Dmitrii

On Mon, 3 Mar 2025 at 6:21 am, Quentin Pessemesse <q.pessemesse at gmail.com>
wrote:

> 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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