[QE-users] path length in neb

[Aleksandra Oranskaia]

Dear QE users and developers,

Can please someone explain to me how initial path length is being
calculated? Or point where it is done in the source code?


Say, we have A-B molecule where A and B are its subparts (first image).
NEB1:
- B is rotated by +90 degrees about the axis that goes through the A-B bond
(intermediate image)
- B is rotated by +90 degrees more (last image)
NEB2:
- A is rotated by -90 and B is rotated by +90 degrees (last image).

For balanced motion, NEB2 is more reasonable choice, and indeed its initial
(as well as optimized) path length is smaller than that for NEB1 (number of
images are equal). I would be happy to understand from the mathematical
perspective why initial path length differs for NEB1 and NEB2.

Thank you!
-- 
Best wishes,
Alex (she/her/hers),
phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/

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