nudged elastic band CP2K diffusion path cathode

[DMITRII Drugov]

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

[Quentin Pessemesse]

Hello,

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

Best,

Quentin

[DMITRII Drugov]

Thank you for your reply!

Best regards,

Dmitrii

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