`aiida_vasp.utils.neb`#

Utility functions for running NEB calculations

Module Contents#

Functions#

`neb_interpolate`	Interpolate NEB frames using the starting and the final structures
`fix_atom_order`	Fix atom order by finding NN distances between two frames. This resolves the issue where two closely matching structures having different atomic orders. Note that the two frames must be close enough for this to work

API#

aiida_vasp.utils.neb.neb_interpolate(init_structure: aiida.orm.StructureData, final_structure: aiida.orm.StructureData, nimages: aiida.orm.Int) → dict[str, aiida.orm.StructureData][source]#

Interpolate NEB frames using the starting and the final structures

Get around the PBC wrapping problem by calculating the MIC displacements from the initial to the final structure

The initial structure is not changed, while the final structure is modified to be consistent with the initial structure in terms of absolute displacements, i.e. the final structure is unwrapped.

aiida_vasp.utils.neb.fix_atom_order(reference: aiida.orm.StructureData, to_fix: aiida.orm.StructureData) → aiida.orm.StructureData[source]#: Fix atom order by finding NN distances between two frames. This resolves the issue where two closely matching structures having different atomic orders. Note that the two frames must be close enough for this to work