[DFTB-Plus-User] Failure in diagonalisation routine zhegvd

. Juita juita at uon.edu.au
Thu Dec 5 00:41:34 CET 2013

Dear Users,

I am the new user of DFTB+.  I tried the molecular dynamics simulations with the package, however, they stopped with error message "Failure in diagonalisation routine zhegvd, non-positive definite overlap! Minor      1 responsible".  The attached is the input file for the run. I would appreciate if anyone can assist me with the issue.

Thank you so much for your assistance.

Best regards,

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