[DFTB-Plus-User] 'Failure in dsygvd routine' error during relaxation

Vinay Hegde vinayhegde at jncasr.ac.in
Wed Dec 26 20:07:10 CET 2012


Hi,

I was trying to relax my system with "SCC = No" option and DFTB+
crashes with the following error:
"ERROR!
-> Failure in diagonalisation routine dsygvd, non-positive definite
overlap! Minor    796 responsible."

Any inputs on why this might be happening and how it may be resolved?

Regards,
Vinay

--

Vinay Ishwar Hegde
Graduate Student
Theoretical Sciences Unit (TSU)
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
Jakkur, Bangalore 560 064
Email: vinayhegde at jncasr.ac.in
Phone: +91-96639-92336


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