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

[. Juita]

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,
Juita

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