[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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20131204/6ae413e8/attachment.html>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: dftb_in.hsd
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20131204/6ae413e8/attachment.ksh>