[DFTB-Plus-User] Failure on MD run

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Dec 1 10:52:31 CET 2008

Dear Haydee Valdes,

> I would like to run an MD calculation using DFTB+. 
> I am starting from an DFTB+ optimized geom  but I get the following message
> -> Failure in diagonalisation routine dsygvd, non-positive definite overlap! Minor  866 responsible.

 Without the concrete example, I can't really any specific advise.
However, the failure message as above is ususally cause by "ill"
geometries, for example two atoms on the top of each other in a periodic



Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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