NEBs¶

Li diffusion¶

Summary¶

Performance in predicting activation energies of Li diffusion along the [010] and [001] directions of LiFePO_4.

Metrics¶

[010] (path B) energy barrier error

The initial and final structures for the diffusion of lithium along [010] are created through deletion an atom from the initial structure. These structures are relaxed, and the Nudged Elastic Band method is used to calculate the energy barrier. This is compared to the reference activation energy for this path.

[001] (path C) energy barrier error

The initial and final structures for the diffusion of lithium along [001] are created through deletion an atom from the initial structure. These structures are relaxed, and the Nudged Elastic Band method is used to calculate the energy barrier. This is compared to the reference activation energy for this path.

Computational cost¶

Medium: tests are likely to take several minutes to run on CPU.

Data availability¶

Input structure:

Downloaded from Materials Project (mp-19017): https://doi.org/10.17188/1193803

Reference data:

Manually taken from https://doi.org/10.1149/1.1633511.
Meta-GGA (Perdew-Wang) exchange correlation functional