[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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