[DFTB-Plus-User] Request for changing 'MovedAtoms'

Schwarz Dr., Paul (FTI) Paul.Schwarz at freudenberg.com
Thu Jan 28 15:54:26 CET 2021


Dear DFTB+ developers,

you have probably had this request before, but would it be possible
to change the 'MovedAtoms' option to a 'FixedAtoms' option in the future?

I often have systems, where I want to fix some layers of atoms in a bulk material,
but to provide the indices of the moved atoms, I have to set up the ranges of atoms by hand,
which can take some time if the system is large, and is more prone to error by missing an
index or two, compared to just proved the few indices of the fixed atoms.


Best regards,
Paul Schwarz
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