[DFTB-Plus-User] Operation failed! during Geometry optimisation
aradi at uni-bremen.de
Thu Feb 18 08:42:10 CET 2016
> I am having a problem during geometry optimisation of Pd5Si. MD calculation is running ok on the same server. Please suggest me what to do?
Could you take the last geometry and try to do a single point (no
geometry optimization) for it? Probably, your geometry got very weird,
so that the generalized eigenvalue problem can't be solved any more. If
the single point calculation also fails, try to investigate the geometry
you have obtanied.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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