[DFTB-Plus-User] Failed geometry optimisation for Au atom cluster
balint.aradi at bccms.uni-bremen.de
Tue May 31 13:28:21 CEST 2011
> you still have not explained why you are using LDA+U. This is likely
> to be physically wrong for these systems (closed d-shell).
Additionally, without having the possibility to reproduce your problem,
no real advices can be given, sorry. Probably, as Ben pointed out, you
just try to force something very unphysical, so that DFTB can't get the
forces below 1e-4.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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