[Spglib-users] About application of spglib on finding rotational symmetries

[Chan-Woo L. <cw...@gm...>]

Dear all,

Hello, this is Chan-Woo Lee from Korea Institute of Energy Research (KIER).
I am currently working on automating molecular adsorption calculations
within DFT scheme (mostly VASP, and SIESTA) using surface slab models with
PBC. Currently, I am testing ORR reactions on transition metals surfaces.

FYI, the reason why I limited my question on rotational symmetry is that I
expect that most of adsorption sites will be categorized as n-fold sites
unless they are atop or bridge sites.

While I am quite sure that spglib has functions which can determine
rotational symmetry as it is one of symmetry operators (?) which required
to determine space group of crystals. However, so far, it was not
successful to fine which functions I need to look into.

Your help will truly be appreciated.


Thanks you very much,
Chan-Woo

+++

Chan-Woo Lee, Ph.D.
Senior Researcher
Conversion Materials Laboratory
Korea Institute of Energy Research (KIER)
152 Gajeong-Ro, Yuseong-Gu, Daejeon 305-343 Republic of Korea
Phone: +82-42-860-3766 (Office)
Email: cw...@gm... / cw...@ki...
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<cw...@gm...>