[DFTB-Plus-User] Unit confusion in results of DFTB+ calculations

Achyut Subedi er.achyutsubedi at gmail.com
Thu Jul 11 21:24:02 CEST 2024


Dear Dr. Aradi, thank you for the confirmation. I have another followup
question regarding the units.

What will be the units of the lattice vectors or coordinates in the
geo_end.gen file that we get as a final geometry in the geometry
optimization?

Is it in an atomic unit? Or are they in Angstrom?

Best Regards
Achyut Subedi
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