[DFTB-Plus-User] Failure to diagnalize subroutine , Non positive definite overlap

[Bálint Aradi]

Dear Arif,


> I am studying the molecular dynamics of SiC . But struggling with error Failure to diagnalize subroutine , Non positive definite overlap.

 Without any details, it is impossible to say anything about your
problem. Failure for diagonalization usually occur, if atoms gets too
close to each other, and result therefore in a linear dependent basis.

  Best 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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