[DFTB-Plus-User] Failure on MD run

[Bálint Aradi]

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
> 
> ERROR!
> -> 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
structure.

  Regards

    Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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