[DFTB-Plus-User] Lattice optimization + atomic relaxation

[Vinay Hegde]

Hi,

The DFTB+ manual says that using LatticeOpt = Yes with MovedAtoms=n:m
is "functional but not very efficient at the moment". Can I get a
little more information on this? Some quantitative estimates would be
very handy.

Thanks!
Vinay

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Vinay Ishwar Hegde
Graduate Student
Theoretical Sciences Unit (TSU)
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
Jakkur, Bangalore 560 064
Email: vinayhegde at jncasr.ac.in
Phone: +91-96639-92336