[ase-users] Using VASP/NEB module - atoms moving acorss the PBC

[Ambarish Kulkarni]

Just a follow up.

By using find_mic in the tangent calculation, the issues with atoms moving
about the PBC are indeed fixed.

However, I think the function fit0(E, F, R) in neb.py also needs to be
modified to check for minimum image conventional distances. For atoms that
are on different sides of the PBC, the current version calculates very
large values of the reaction coordinates.

Thank you,

Regards,
Ambarish
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