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

Jan M. Knaup Jan.Knaup at bccms.uni-bremen.de
Thu Jan 3 09:29:20 CET 2013

Dear Vinay,

the diagonalization of the density maitrix fails. This kind of error is
usually caused by unphysical configurations, especially two atoms being too
close to each other. You should check your geometry carefully to see if you
have any atoms unphysically close to each other. If you are using periodic
boundary conditions, also check if periodic images of your atoms collide
with atoms in your simulation cell. The error occurs in the 796th orbital,
so whichever atom this orbital belongs to is very probably involved in your



Jan M. Knaup                      | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat.         | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS        |
Am Fallturm 1                     | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen                      | JanKnaup at gmail.com
Germany                           | www.bccms.uni-bremen.de

2012/12/26 Vinay Hegde <vinayhegde at jncasr.ac.in>

> Hi,
> I was trying to relax my system with "SCC = No" option and DFTB+
> crashes with the following 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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